2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid

C19H20BrNO4 — CID 54856145

IUPAC2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H20BrNO4/c1-12(2)9-10-25-17-8-7-13(20)11-15(17)18(22)21-16-6-4-3-5-14(16)19(23)24/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPSANALWSKNHYOE-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.82
Rot. Bonds7

About 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid

2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid (PubChem CID 54856145) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
PubChem CID54856145
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H20BrNO4/c1-12(2)9-10-25-17-8-7-13(20)11-15(17)18(22)21-16-6-4-3-5-14(16)19(23)24/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPSANALWSKNHYOE-UHFFFAOYSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]benzoic acid
CID 54855912
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
5-bromo-2-(2-methylpropoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130986
5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17350044
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
5-bromo-2-(3-methylbutoxy)-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154784
5-bromo-N-(3-chlorophenyl)-2-(3-methylbutoxy)benzamide
CID 17350678
N-methyl-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 17354028
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
5-bromo-N-[2-(ethylcarbamoyl)phenyl]-2-(2-methoxyethoxy)benzamide
CID 17357318
5-bromo-2-(3-methylbutoxy)-N'-[2-(4-phenylphenoxy)acetyl]benzohydrazide
CID 17350916

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid (CID 54856145) is 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid is CC(C)CCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid?
The InChIKey is PSANALWSKNHYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12(2)9-10-25-17-8-7-13(20)11-15(17)18(22)21-16-6-4-3-5-14(16)19(23)24/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid?
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid has a molecular weight of 406.28 g/mol, XLogP of 4.82, 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-(3-methylbutoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 54856145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).