4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate

C18H12NO4- — CID 8828787

IUPAC4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H13NO4/c1-23-16-8-6-13(7-9-16)17(20)15(11-19)10-12-2-4-14(5-3-12)18(21)22/h2-10H,1H3,(H,21,22)/p-1/b15-10+
InChIKeyJOEGORAZWKVRNB-XNTDXEJSSA-M
MW306.30 g/mol
LogP1.85
Rot. Bonds5

About 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate

4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 8828787) has the molecular formula C18H12NO4- and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID8828787
Molecular FormulaC18H12NO4-
Molecular Weight306.30 g/mol
Exact Mass306.08
IUPAC Name4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H13NO4/c1-23-16-8-6-13(7-9-16)17(20)15(11-19)10-12-2-4-14(5-3-12)18(21)22/h2-10H,1H3,(H,21,22)/p-1/b15-10+
InChIKeyJOEGORAZWKVRNB-XNTDXEJSSA-M
XLogP1.85
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.85
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)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate (CID 8828787) is 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate is COc1ccc(C(=O)/C(C#N)=C/c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is JOEGORAZWKVRNB-XNTDXEJSSA-M. The full InChI is InChI=1S/C18H13NO4/c1-23-16-8-6-13(7-9-16)17(20)15(11-19)10-12-2-4-14(5-3-12)18(21)22/h2-10H,1H3,(H,21,22)/p-1/b15-10+.
What are the key properties of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 306.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8828787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).