4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate

C19H15N2O4- — CID 2208157

IUPAC4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/p-1/b15-10-
InChIKeyFNMKCUMKRDGCDN-GDNBJRDFSA-M
MW335.34 g/mol
LogP1.99
Rot. Bonds6

About 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate

4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 2208157) has the molecular formula C19H15N2O4- and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID2208157
Molecular FormulaC19H15N2O4-
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Name4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/p-1/b15-10-
InChIKeyFNMKCUMKRDGCDN-GDNBJRDFSA-M
XLogP1.99
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 2208157) is 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is FNMKCUMKRDGCDN-GDNBJRDFSA-M. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/p-1/b15-10-.
What are the key properties of 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 335.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2208157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).