methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

C20H17ClN2O4 — CID 7515710

IUPACmethyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H17ClN2O4/c1-12-8-17(18(26-2)10-16(12)21)23-19(24)15(11-22)9-13-4-6-14(7-5-13)20(25)27-3/h4-10H,1-3H3,(H,23,24)/b15-9+
InChIKeyRFIWAVQMZCTSNQ-OQLLNIDSSA-N
MW384.82 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 7515710) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID7515710
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Namemethyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H17ClN2O4/c1-12-8-17(18(26-2)10-16(12)21)23-19(24)15(11-22)9-13-4-6-14(7-5-13)20(25)27-3/h4-10H,1-3H3,(H,23,24)/b15-9+
InChIKeyRFIWAVQMZCTSNQ-OQLLNIDSSA-N
XLogP3.99
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.99
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'}

Analyze methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
CID 18279645
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 132968542
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 126798223
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 7515710) is methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is RFIWAVQMZCTSNQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-12-8-17(18(26-2)10-16(12)21)23-19(24)15(11-22)9-13-4-6-14(7-5-13)20(25)27-3/h4-10H,1-3H3,(H,23,24)/b15-9+.
What are the key properties of methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 384.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 7515710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).