3,5-bis(4-chlorophenyl)-5-oxopentanoic acid

C17H14Cl2O3 — CID 12635781

IUPAC3,5-bis(4-chlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O3/c18-14-5-1-11(2-6-14)13(10-17(21)22)9-16(20)12-3-7-15(19)8-4-12/h1-8,13H,9-10H2,(H,21,22)
InChIKeyGGOGHNQSQDOATI-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.82
Rot. Bonds6

About 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid

3,5-bis(4-chlorophenyl)-5-oxopentanoic acid (PubChem CID 12635781) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-5-oxopentanoic acid
PubChem CID12635781
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name3,5-bis(4-chlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O3/c18-14-5-1-11(2-6-14)13(10-17(21)22)9-16(20)12-3-7-15(19)8-4-12/h1-8,13H,9-10H2,(H,21,22)
InChIKeyGGOGHNQSQDOATI-UHFFFAOYSA-N
XLogP4.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid?
The IUPAC name of 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid (CID 12635781) is 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid is O=C(O)CC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid?
The InChIKey is GGOGHNQSQDOATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c18-14-5-1-11(2-6-14)13(10-17(21)22)9-16(20)12-3-7-15(19)8-4-12/h1-8,13H,9-10H2,(H,21,22).
What are the key properties of 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid?
3,5-bis(4-chlorophenyl)-5-oxopentanoic acid has a molecular weight of 337.20 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 12635781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).