7-(4-chlorophenyl)-4,7-dioxoheptanoic acid

C13H13ClO4 — CID 2055851

IUPAC7-(4-chlorophenyl)-4,7-dioxoheptanoic acid
SMILESO=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKeyCKVYUNHHSGWDMH-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.74
Rot. Bonds7

About 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid

7-(4-chlorophenyl)-4,7-dioxoheptanoic acid (PubChem CID 2055851) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4,7-dioxoheptanoic acid
PubChem CID2055851
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name7-(4-chlorophenyl)-4,7-dioxoheptanoic acid
SMILESO=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKeyCKVYUNHHSGWDMH-UHFFFAOYSA-N
XLogP2.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid (CID 2055851) is 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid is O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid?
The InChIKey is CKVYUNHHSGWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18).
What are the key properties of 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid?
7-(4-chlorophenyl)-4,7-dioxoheptanoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4,7-dioxoheptanoic acid is sourced from PubChem (CID 2055851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).