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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Synopsis

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$ 2,650

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DIGITAL CONTENT

Data Compilation #PharmaFlow

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Chemistry

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Also known as:

Molecular Formula

C₂₃H₃₁NO₄

Molecular Weight

385.5 g/mol

InChI Key

NPOYKCCMEXHMMA-UHFFFAOYSA-N

1 2D Structure

Falcon

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-(ethoxyamino)propylidene]-5-(2,4,6-trimethyl-3-propanoylphenyl)cyclohexane-1,3-dione

2.1.2 InChI

InChI=1S/C23H31NO4/c1-7-17(24-28-9-3)23-19(26)11-16(12-20(23)27)21-13(4)10-14(5)22(15(21)6)18(25)8-2/h10,16,24H,7-9,11-12H2,1-6H3

2.1.3 InChI Key

NPOYKCCMEXHMMA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)C1=C(C=C(C(=C1C)C2CC(=O)C(=C(CC)NOCC)C(=O)C2)C)C

2.1.5 Isomeric SMILES

CCC(=O)C1=C(C=C(C(=C1C)C2CC(=O)C(=C(CC)NOCC)C(=O)C2)C)C

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₁NO₄
Molecular Weight	385.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	385.22530847 g/mol
Monoisotopic Mass	385.22530847 g/mol
Topological Polar Surface Area	72.5 A^2
Heavy Atom Count	28
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1