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Chemistry

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Also known as: Zg9hej3bbr, Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, benzoate (1:1), 1147940-37-1, Unii-zg9hej3bbr, Schembl13278995, Desvenlafaxine benzoate [who-dd]
Molecular Formula
C23H31NO4
Molecular Weight
385.5  g/mol
InChI Key
DGJCDBBBNQGOIR-UHFFFAOYSA-N
FDA UNII
ZG9HEJ3BBR

Desvenlafaxine Benzoate
1 2D Structure

Desvenlafaxine Benzoate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzoic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
2.1.2 InChI
InChI=1S/C16H25NO2.C7H6O2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7(9)6-4-2-1-3-5-6/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H,(H,8,9)
2.1.3 InChI Key
DGJCDBBBNQGOIR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C1=CC=C(C=C1)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
ZG9HEJ3BBR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Zg9hej3bbr

2. Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, Benzoate (1:1)

3. 1147940-37-1

4. Unii-zg9hej3bbr

5. Schembl13278995

6. Desvenlafaxine Benzoate [who-dd]

7. Q27295462

2.4 Create Date
2009-05-25
3 Chemical and Physical Properties
Molecular Weight 385.5 g/mol
Molecular Formula C23H31NO4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass385.22530847 g/mol
Monoisotopic Mass385.22530847 g/mol
Topological Polar Surface Area81 Ų
Heavy Atom Count28
Formal Charge0
Complexity369
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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15-Mar-2021
31-Oct-2023
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