4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

C22H14Br2N2O6 — CID 102504163

IUPAC4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)O)ccc3Br)cc2)c1
InChIInChI=1S/C22H14Br2N2O6/c23-15-7-5-13(21(29)30)9-17(15)25-19(27)11-1-2-12(4-3-11)20(28)26-18-10-14(22(31)32)6-8-16(18)24/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZFJKUSHTCPXOSA-UHFFFAOYSA-N
MW562.17 g/mol
LogP5.11
Rot. Bonds6

About 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (PubChem CID 102504163) has the molecular formula C22H14Br2N2O6 and a molecular weight of 562.17 g/mol. Its IUPAC name is 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
PubChem CID102504163
Molecular FormulaC22H14Br2N2O6
Molecular Weight562.17 g/mol
Exact Mass559.92
IUPAC Name4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)O)ccc3Br)cc2)c1
InChIInChI=1S/C22H14Br2N2O6/c23-15-7-5-13(21(29)30)9-17(15)25-19(27)11-1-2-12(4-3-11)20(28)26-18-10-14(22(31)32)6-8-16(18)24/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZFJKUSHTCPXOSA-UHFFFAOYSA-N
XLogP5.11
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.17
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
4-bromo-3-[(3-hydroxybenzoyl)amino]benzoic acid
CID 107812487
4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 107812319
3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid
CID 107813567
4-bromo-3-[(2-bromo-4-methylbenzoyl)amino]benzoic acid
CID 107812622
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
4-bromo-3-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 107812576
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
4-bromo-3-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 107812550

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (CID 102504163) is 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)O)ccc3Br)cc2)c1.
What is the InChIKey of 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The InChIKey is ZFJKUSHTCPXOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O6/c23-15-7-5-13(21(29)30)9-17(15)25-19(27)11-1-2-12(4-3-11)20(28)26-18-10-14(22(31)32)6-8-16(18)24/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid has a molecular weight of 562.17 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 102504163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).