3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid

C23H17BrN2O4 — CID 2887876

IUPAC3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXMTZYOWLXBONQB-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.56
Rot. Bonds6

About 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid

3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 2887876) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID2887876
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXMTZYOWLXBONQB-UHFFFAOYSA-N
XLogP4.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (CID 2887876) is 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is XMTZYOWLXBONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 465.30 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2887876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).