methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

C15H13NO4 — CID 963838

IUPACmethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)9-8-13-3-2-10-20-13/h2-10H,1H3,(H,16,17)/b9-8+
InChIKeyJATSPYICORMAST-CMDGGOBGSA-N
MW271.27 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 963838) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID963838
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)9-8-13-3-2-10-20-13/h2-10H,1H3,(H,16,17)/b9-8+
InChIKeyJATSPYICORMAST-CMDGGOBGSA-N
XLogP2.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate
CID 139401672
(E)-3-(furan-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 66485469
(E)-N-[4-[(dimethylamino)methyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 37243408
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
N-(2,3-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enoylamino]benzamide
CID 1292346
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
CID 107208592
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 963838) is methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is JATSPYICORMAST-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-14(17)9-8-13-3-2-10-20-13/h2-10H,1H3,(H,16,17)/b9-8+.
What are the key properties of methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 271.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 963838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).