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

C23H17BrN2O4 — CID 2888800

IUPAC4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H17BrN2O4/c24-19-9-5-4-8-18(19)21(27)26-20(14-15-6-2-1-3-7-15)22(28)25-17-12-10-16(11-13-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)
InChIKeyAZLKTUPGXKNOJI-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.56
Rot. Bonds6

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

4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 2888800) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID2888800
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H17BrN2O4/c24-19-9-5-4-8-18(19)21(27)26-20(14-15-6-2-1-3-7-15)22(28)25-17-12-10-16(11-13-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)
InChIKeyAZLKTUPGXKNOJI-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

4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 1362213
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057445
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (CID 2888800) is 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is AZLKTUPGXKNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-19-9-5-4-8-18(19)21(27)26-20(14-15-6-2-1-3-7-15)22(28)25-17-12-10-16(11-13-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
4-[[2-[(2-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 4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2888800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).