4-bromo-2-(3-phenylpropanoylamino)benzoic acid

C16H14BrNO3 — CID 60915838

IUPAC4-bromo-2-(3-phenylpropanoylamino)benzoic acid
SMILESO=C(CCc1ccccc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H14BrNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21)
InChIKeyJZXNAZPLKZBNDP-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-2-(3-phenylpropanoylamino)benzoic acid

4-bromo-2-(3-phenylpropanoylamino)benzoic acid (PubChem CID 60915838) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-bromo-2-(3-phenylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-phenylpropanoylamino)benzoic acid
PubChem CID60915838
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name4-bromo-2-(3-phenylpropanoylamino)benzoic acid
SMILESO=C(CCc1ccccc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H14BrNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21)
InChIKeyJZXNAZPLKZBNDP-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-phenylpropanoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(3-phenylpropanoylamino)benzoic acid (CID 60915838) is 4-bromo-2-(3-phenylpropanoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-phenylpropanoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-phenylpropanoylamino)benzoic acid is O=C(CCc1ccccc1)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-phenylpropanoylamino)benzoic acid?
The InChIKey is JZXNAZPLKZBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-2-(3-phenylpropanoylamino)benzoic acid?
4-bromo-2-(3-phenylpropanoylamino)benzoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-phenylpropanoylamino)benzoic acid is sourced from PubChem (CID 60915838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).