(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

C19H17NO4 — CID 9336292

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C19H17NO4/c1-22-16-7-5-4-6-15(16)19(21)14(12-20)10-13-8-9-17(23-2)18(11-13)24-3/h4-11H,1-3H3/b14-10+
InChIKeyYCWZTPPYEAPQLW-GXDHUFHOSA-N
MW323.35 g/mol
LogP3.50
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile

(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (PubChem CID 9336292) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
PubChem CID9336292
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C19H17NO4/c1-22-16-7-5-4-6-15(16)19(21)14(12-20)10-13-8-9-17(23-2)18(11-13)24-3/h4-11H,1-3H3/b14-10+
InChIKeyYCWZTPPYEAPQLW-GXDHUFHOSA-N
XLogP3.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
CID 9336325

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile (CID 9336292) is (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)c2ccccc2OC)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is YCWZTPPYEAPQLW-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-16-7-5-4-6-15(16)19(21)14(12-20)10-13-8-9-17(23-2)18(11-13)24-3/h4-11H,1-3H3/b14-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 323.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9336292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).