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

C21H16N2O5 — CID 1025943

IUPAC2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H16N2O5/c24-19(11-10-16-7-4-12-28-16)22-15-6-3-5-14(13-15)20(25)23-18-9-2-1-8-17(18)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b11-10+
InChIKeyOJLSHCIZPDKONY-ZHACJKMWSA-N
MW376.37 g/mol
LogP3.88
Rot. Bonds6

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

2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid (PubChem CID 1025943) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
PubChem CID1025943
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H16N2O5/c24-19(11-10-16-7-4-12-28-16)22-15-6-3-5-14(13-15)20(25)23-18-9-2-1-8-17(18)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b11-10+
InChIKeyOJLSHCIZPDKONY-ZHACJKMWSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Furan-2-carbonyl)-amino]-benzoic acid
CID 722854
2-[3-[4-(2-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11595935
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
3-{3-[(2-Methyl-5-phenyl-3-furoyl)amino]phenyl}acrylic acid
CID 673109
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 15991111
4-(2-furyl)-2,6-dimethyl-N3,N5-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 21716122
5-Chloro-2-([(2-([3-(furan-2-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid
CID 44250551
4,5-Difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970415
5-Fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
CID 91970416
2-[[2-(4-methoxyphenoxy)acetyl]amino]benzoic Acid
CID 882926
2-(3-Benzyloxyphenylamino)benzoic acid
CID 20262575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid (CID 1025943) is 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid is O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is OJLSHCIZPDKONY-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19(11-10-16-7-4-12-28-16)22-15-6-3-5-14(13-15)20(25)23-18-9-2-1-8-17(18)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b11-10+.
What are the key properties of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1025943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).