2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid

C27H20BrNO4 — CID 67456646

IUPAC2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C27H20BrNO4/c28-21-12-14-25(33-17-18-7-3-1-4-8-18)23(16-21)26(30)29-24-15-20(11-13-22(24)27(31)32)19-9-5-2-6-10-19/h1-16H,17H2,(H,29,30)(H,31,32)
InChIKeyISOUCUBBYRMBLU-UHFFFAOYSA-N
MW502.36 g/mol
LogP6.65
Rot. Bonds7

About 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid

2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid (PubChem CID 67456646) has the molecular formula C27H20BrNO4 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
PubChem CID67456646
Molecular FormulaC27H20BrNO4
Molecular Weight502.36 g/mol
Exact Mass501.06
IUPAC Name2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C27H20BrNO4/c28-21-12-14-25(33-17-18-7-3-1-4-8-18)23(16-21)26(30)29-24-15-20(11-13-22(24)27(31)32)19-9-5-2-6-10-19/h1-16H,17H2,(H,29,30)(H,31,32)
InChIKeyISOUCUBBYRMBLU-UHFFFAOYSA-N
XLogP6.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
2-[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]benzoic acid
CID 54855912
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-[(2-hydroxy-3-methoxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853580
2-phenylmethoxy-N-(3-phenylphenyl)-5-pyridin-4-ylbenzamide
CID 141273620
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid (CID 67456646) is 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The InChIKey is ISOUCUBBYRMBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO4/c28-21-12-14-25(33-17-18-7-3-1-4-8-18)23(16-21)26(30)29-24-15-20(11-13-22(24)27(31)32)19-9-5-2-6-10-19/h1-16H,17H2,(H,29,30)(H,31,32).
What are the key properties of 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid has a molecular weight of 502.36 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid is sourced from PubChem (CID 67456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).