2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid

C16H13ClO3 — CID 139075522

IUPAC2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H13ClO3/c17-13-7-5-11(6-8-13)9-14(18)10-12-3-1-2-4-15(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyBWMHZAQKHJQDAZ-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.39
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid

2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid (PubChem CID 139075522) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid
PubChem CID139075522
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H13ClO3/c17-13-7-5-11(6-8-13)9-14(18)10-12-3-1-2-4-15(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyBWMHZAQKHJQDAZ-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid (CID 139075522) is 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid is O=C(Cc1ccc(Cl)cc1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid?
The InChIKey is BWMHZAQKHJQDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-13-7-5-11(6-8-13)9-14(18)10-12-3-1-2-4-15(12)16(19)20/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid?
2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid has a molecular weight of 288.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-oxopropyl]benzoic acid is sourced from PubChem (CID 139075522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).