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

C19H16N2O4 — CID 9365665

IUPACmethyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H16N2O4/c1-24-16-9-7-15(8-10-16)21-18(22)14(12-20)11-13-5-3-4-6-17(13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b14-11+
InChIKeyGNJSPIPASFZBSU-SDNWHVSQSA-N
MW336.35 g/mol
LogP3.03
Rot. Bonds5

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

methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 9365665) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID9365665
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H16N2O4/c1-24-16-9-7-15(8-10-16)21-18(22)14(12-20)11-13-5-3-4-6-17(13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b14-11+
InChIKeyGNJSPIPASFZBSU-SDNWHVSQSA-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

methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-2-cyano-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 876651
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 9365665) is methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is GNJSPIPASFZBSU-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-16-9-7-15(8-10-16)21-18(22)14(12-20)11-13-5-3-4-6-17(13)19(23)25-2/h3-11H,1-2H3,(H,21,22)/b14-11+.
What are the key properties of methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-2-cyano-3-(4-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 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9365665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).