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

C20H18N2O4 — CID 2208505

IUPACmethyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C20H18N2O4/c1-3-26-18-6-4-5-17(12-18)22-19(23)16(13-21)11-14-7-9-15(10-8-14)20(24)25-2/h4-12H,3H2,1-2H3,(H,22,23)/b16-11-
InChIKeyKJRHRCKSCZEUBD-WJDWOHSUSA-N
MW350.37 g/mol
LogP3.42
Rot. Bonds6

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

methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 2208505) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID2208505
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C20H18N2O4/c1-3-26-18-6-4-5-17(12-18)22-19(23)16(13-21)11-14-7-9-15(10-8-14)20(24)25-2/h4-12H,3H2,1-2H3,(H,22,23)/b16-11-
InChIKeyKJRHRCKSCZEUBD-WJDWOHSUSA-N
XLogP3.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.42
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
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
(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
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 2208505) is methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is KJRHRCKSCZEUBD-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-26-18-6-4-5-17(12-18)22-19(23)16(13-21)11-14-7-9-15(10-8-14)20(24)25-2/h4-12H,3H2,1-2H3,(H,22,23)/b16-11-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 350.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2208505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).