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

C14H10ClNO4 — CID 839357

IUPAC5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H10ClNO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyDQNBOJKUCOFBLZ-GQCTYLIASA-N
MW291.69 g/mol
LogP3.28
Rot. Bonds4

About 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 839357) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID839357
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H10ClNO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+
InChIKeyDQNBOJKUCOFBLZ-GQCTYLIASA-N
XLogP3.28
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid 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

CID 722854
CID 722854
CID 708990
CID 708990
CID 839534
CID 839534
CID 15991112
CID 15991112
CID 44250551
CID 44250551
CID 44251374
CID 44251374
CID 1920467
CID 1920467
CID 4739233
CID 4739233
CID 879444
CID 879444
CID 11186257
CID 11186257
CID 16221153
CID 16221153
CID 54717240
CID 54717240

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (CID 839357) is 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccco1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DQNBOJKUCOFBLZ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)/b6-4+.
What are the key properties of 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 291.69 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 839357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).