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

C21H16N2O5 — CID 5439529

IUPAC3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N2O5/c24-19(14-6-2-1-3-7-14)23-18(13-17-10-5-11-28-17)20(25)22-16-9-4-8-15(12-16)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27)/b18-13+
InChIKeyKNSDGMWRIIDMLX-QGOAFFKASA-N
MW376.37 g/mol
LogP3.39
Rot. Bonds6

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

3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 5439529) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID5439529
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N2O5/c24-19(14-6-2-1-3-7-14)23-18(13-17-10-5-11-28-17)20(25)22-16-9-4-8-15(12-16)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27)/b18-13+
InChIKeyKNSDGMWRIIDMLX-QGOAFFKASA-N
XLogP3.39
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(E)-2-benzamido-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

3-{3-[(2-Methyl-5-phenyl-3-furoyl)amino]phenyl}acrylic acid
CID 673109
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
4-(2-furyl)-2,6-dimethyl-N3,N5-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 21716122
3-{[4-(3-methoxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539494
3-{[4-(4-methoxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539497
N-(2-amino-5-(furan-2-yl)phenyl)benzamide
CID 46830328
3,4-Bis-[(furan-2-carbonyl)-amino]-benzoic acid
CID 740282
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
3,5-Bis-[(furan-2-carbonyl)-amino]-benzoic acid
CID 877786
N-{3-[(3-acetylphenyl)carbamoyl]phenyl}furan-2-carboxamide
CID 894360
3-[({2-[(Furan-2-ylcarbonyl)amino]phenyl}carbonyl)amino]benzoic acid
CID 905918
4-{2-[(Furan-2-carbonyl)-amino]-3-furan-2-yl-acryloylamino}-benzoic acid
CID 1163059

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (CID 5439529) is 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KNSDGMWRIIDMLX-QGOAFFKASA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19(14-6-2-1-3-7-14)23-18(13-17-10-5-11-28-17)20(25)22-16-9-4-8-15(12-16)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27)/b18-13+.
What are the key properties of 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5439529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).