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

C20H14BrNO4 — CID 72713950

IUPAC4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14BrNO4/c21-14-9-10-17(20(24)25)18(12-14)22-19(23)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H,22,23)(H,24,25)
InChIKeyYLKQXRRQJDQRLK-UHFFFAOYSA-N
MW412.24 g/mol
LogP5.19
Rot. Bonds5

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

4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid (PubChem CID 72713950) has the molecular formula C20H14BrNO4 and a molecular weight of 412.24 g/mol. Its IUPAC name is 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid
PubChem CID72713950
Molecular FormulaC20H14BrNO4
Molecular Weight412.24 g/mol
Exact Mass411.01
IUPAC Name4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14BrNO4/c21-14-9-10-17(20(24)25)18(12-14)22-19(23)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H,22,23)(H,24,25)
InChIKeyYLKQXRRQJDQRLK-UHFFFAOYSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid (CID 72713950) is 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid is O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is YLKQXRRQJDQRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO4/c21-14-9-10-17(20(24)25)18(12-14)22-19(23)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H,22,23)(H,24,25).
What are the key properties of 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid?
4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 412.24 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 72713950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).