2-[3-(4-bromophenyl)propanoylamino]benzoic acid

C16H14BrNO3 — CID 141007972

IUPAC2-[3-(4-bromophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14BrNO3/c17-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-6,8-9H,7,10H2,(H,18,19)(H,20,21)
InChIKeyAVNXHWHMJOSQKH-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-(4-bromophenyl)propanoylamino]benzoic acid

2-[3-(4-bromophenyl)propanoylamino]benzoic acid (PubChem CID 141007972) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propanoylamino]benzoic acid
PubChem CID141007972
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-[3-(4-bromophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H14BrNO3/c17-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-6,8-9H,7,10H2,(H,18,19)(H,20,21)
InChIKeyAVNXHWHMJOSQKH-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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Related Compounds

2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
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2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 69408719
2-[3-[4-[3-(nitrosomethyl)phenyl]phenyl]propanoylamino]benzoic acid
CID 143234447
2-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272931
2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoylamino]benzoic acid
CID 11610260
2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
CID 135191375
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]benzoic acid (CID 141007972) is 2-[3-(4-bromophenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)propanoylamino]benzoic acid is O=C(CCc1ccc(Br)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(4-bromophenyl)propanoylamino]benzoic acid?
The InChIKey is AVNXHWHMJOSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-6,8-9H,7,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-bromophenyl)propanoylamino]benzoic acid?
2-[3-(4-bromophenyl)propanoylamino]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 2-[3-(4-bromophenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 141007972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).