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

C15H13NO4 — CID 2303057

IUPACmethyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-2-5-12(10-11)16-14(17)8-7-13-6-3-9-20-13/h2-10H,1H3,(H,16,17)/b8-7+
InChIKeyOMSUUHUZJDNCQO-BQYQJAHWSA-N
MW271.27 g/mol
LogP2.72
Rot. Bonds4

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

methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 2303057) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID2303057
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-2-5-12(10-11)16-14(17)8-7-13-6-3-9-20-13/h2-10H,1H3,(H,16,17)/b8-7+
InChIKeyOMSUUHUZJDNCQO-BQYQJAHWSA-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'}

Analyze methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
3-[3-(furan-2-yl)prop-2-enoylamino]-N-(3-hydroxyphenyl)benzamide
CID 804548
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 2303057) is methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is OMSUUHUZJDNCQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-15(18)11-4-2-5-12(10-11)16-14(17)8-7-13-6-3-9-20-13/h2-10H,1H3,(H,16,17)/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(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 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2303057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).