3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

C14H11NO4 — CID 748204

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c16-13(7-6-12-5-2-8-19-12)15-11-4-1-3-10(9-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/b7-6+
InChIKeyMSWYLYARVWREFY-VOTSOKGWSA-N
MW257.25 g/mol
LogP2.63
Rot. Bonds4

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 748204) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID748204
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c16-13(7-6-12-5-2-8-19-12)15-11-4-1-3-10(9-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/b7-6+
InChIKeyMSWYLYARVWREFY-VOTSOKGWSA-N
XLogP2.63
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
3-[3-(furan-2-yl)prop-2-enoylamino]-N-(3-hydroxyphenyl)benzamide
CID 804548
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
3-chloro-N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]benzamide
CID 1007741
(Z)-3-(furan-2-yl)-N-(2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 2298805
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methoxybenzoic acid
CID 107208592
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylurea
CID 695806

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (CID 748204) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccco1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MSWYLYARVWREFY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13(7-6-12-5-2-8-19-12)15-11-4-1-3-10(9-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 748204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).