4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid

C17H16BrNO4 — CID 54856038

IUPAC4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16BrNO4/c1-10(2)23-15-8-5-12(18)9-14(15)16(20)19-13-6-3-11(4-7-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyCITOSKVNUMRYGY-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.19
Rot. Bonds5

About 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid

4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid (PubChem CID 54856038) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid
PubChem CID54856038
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16BrNO4/c1-10(2)23-15-8-5-12(18)9-14(15)16(20)19-13-6-3-11(4-7-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyCITOSKVNUMRYGY-UHFFFAOYSA-N
XLogP4.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-propan-2-yloxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43887269
5-bromo-N-[4-(2-methylpropoxy)phenyl]-2-propan-2-yloxybenzamide
CID 17051555
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
4-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367797
N-(3-acetamido-4-methylphenyl)-5-bromo-2-propan-2-yloxybenzamide
CID 54777470
5-bromo-N-[3-(propan-2-ylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 17197517
5-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 28639516
propan-2-yl 4-[(5-bromo-2-methoxybenzoyl)amino]benzoate
CID 17050502
5-bromo-N-(3-chlorophenyl)-2-propan-2-yloxybenzamide
CID 17051414
5-bromo-N-[3-[(3-methylphenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 26164799
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[3-[methyl(phenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 17227881

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid (CID 54856038) is 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid is CC(C)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid?
The InChIKey is CITOSKVNUMRYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-10(2)23-15-8-5-12(18)9-14(15)16(20)19-13-6-3-11(4-7-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid?
4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid has a molecular weight of 378.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 54856038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).