2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid

C20H14BrNO5 — CID 44586800

IUPAC2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1
InChIInChI=1S/C20H14BrNO5/c21-18-16(23)10-12(11-17(18)27-13-6-2-1-3-7-13)19(24)22-15-9-5-4-8-14(15)20(25)26/h1-11,23H,(H,22,24)(H,25,26)
InChIKeyKOKRWKUHMXWOBY-UHFFFAOYSA-N
MW428.24 g/mol
LogP4.90
Rot. Bonds5

About 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid

2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid (PubChem CID 44586800) has the molecular formula C20H14BrNO5 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid
PubChem CID44586800
Molecular FormulaC20H14BrNO5
Molecular Weight428.24 g/mol
Exact Mass427.01
IUPAC Name2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1
InChIInChI=1S/C20H14BrNO5/c21-18-16(23)10-12(11-17(18)27-13-6-2-1-3-7-13)19(24)22-15-9-5-4-8-14(15)20(25)26/h1-11,23H,(H,22,24)(H,25,26)
InChIKeyKOKRWKUHMXWOBY-UHFFFAOYSA-N
XLogP4.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid (CID 44586800) is 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is KOKRWKUHMXWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO5/c21-18-16(23)10-12(11-17(18)27-13-6-2-1-3-7-13)19(24)22-15-9-5-4-8-14(15)20(25)26/h1-11,23H,(H,22,24)(H,25,26).
What are the key properties of 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid?
2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 428.24 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-hydroxy-5-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 44586800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).