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

C20H18N2O5 — CID 9353326

IUPACmethyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18N2O5/c1-25-17-9-8-15(11-18(17)26-2)22-19(23)14(12-21)10-13-6-4-5-7-16(13)20(24)27-3/h4-11H,1-3H3,(H,22,23)/b14-10+
InChIKeyHKTKEXSZWORSPY-GXDHUFHOSA-N
MW366.37 g/mol
LogP3.04
Rot. Bonds6

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

methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 9353326) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID9353326
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18N2O5/c1-25-17-9-8-15(11-18(17)26-2)22-19(23)14(12-21)10-13-6-4-5-7-16(13)20(24)27-3/h4-11H,1-3H3,(H,22,23)/b14-10+
InChIKeyHKTKEXSZWORSPY-GXDHUFHOSA-N
XLogP3.04
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24582653
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3722124
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 9353326) is methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is HKTKEXSZWORSPY-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-17-9-8-15(11-18(17)26-2)22-19(23)14(12-21)10-13-6-4-5-7-16(13)20(24)27-3/h4-11H,1-3H3,(H,22,23)/b14-10+.
What are the key properties of methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 366.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9353326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).