3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid

C18H18BrNO4 — CID 86272699

IUPAC3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C18H18BrNO4/c1-18(2,3)11-5-7-15(21)12(9-11)16(22)20-14-6-4-10(17(23)24)8-13(14)19/h4-9,21H,1-3H3,(H,20,22)(H,23,24)
InChIKeyAMNPFIWFCJPNOF-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.40
Rot. Bonds3

About 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid

3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid (PubChem CID 86272699) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid
PubChem CID86272699
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C18H18BrNO4/c1-18(2,3)11-5-7-15(21)12(9-11)16(22)20-14-6-4-10(17(23)24)8-13(14)19/h4-9,21H,1-3H3,(H,20,22)(H,23,24)
InChIKeyAMNPFIWFCJPNOF-UHFFFAOYSA-N
XLogP4.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
N-(2-bromo-4-tert-butylphenyl)-4-phenylbenzamide
CID 53267962
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
N-(2-bromo-4-tert-butylphenyl)-2-chlorobenzamide
CID 53268072
3-bromo-4-[(2-bromo-4-chlorobenzoyl)amino]benzoic acid
CID 107986722
4-[(2-amino-4-bromobenzoyl)amino]-3-bromobenzoic acid
CID 79705701
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-5-iodobenzamide
CID 107789533
5-tert-butyl-2-hydroxybenzohydrazide
CID 21447983
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705
3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
CID 107938407
5-tert-butyl-N-(2-chloro-4-cyanophenyl)-2-hydroxybenzamide
CID 86273414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid (CID 86272699) is 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid is CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(C(=O)O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid?
The InChIKey is AMNPFIWFCJPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-18(2,3)11-5-7-15(21)12(9-11)16(22)20-14-6-4-10(17(23)24)8-13(14)19/h4-9,21H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid?
3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-tert-butyl-2-hydroxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 86272699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).