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

C19H16N2O4 — CID 2713812

IUPACmethyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C19H16N2O4/c1-24-17-6-4-3-5-16(17)21-18(22)15(12-20)11-13-7-9-14(10-8-13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b15-11+
InChIKeyPBABONYEQNXFBM-RVDMUPIBSA-N
MW336.35 g/mol
LogP3.03
Rot. Bonds5

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

methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 2713812) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID2713812
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C19H16N2O4/c1-24-17-6-4-3-5-16(17)21-18(22)15(12-20)11-13-7-9-14(10-8-13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b15-11+
InChIKeyPBABONYEQNXFBM-RVDMUPIBSA-N
XLogP3.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.03
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

3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 2713812) is methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is PBABONYEQNXFBM-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-17-6-4-3-5-16(17)21-18(22)15(12-20)11-13-7-9-14(10-8-13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b15-11+.
What are the key properties of methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2713812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).