4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid

C11H10Cl2O3 — CID 82121551

IUPAC4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyIZJOGZGCVNHUMI-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.99
Rot. Bonds5

About 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid

4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid (PubChem CID 82121551) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
PubChem CID82121551
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2O3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyIZJOGZGCVNHUMI-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611
4-chloro-5-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 82120211
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid?
The IUPAC name of 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid (CID 82121551) is 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid is O=C(O)CCC(Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid?
The InChIKey is IZJOGZGCVNHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid?
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid has a molecular weight of 261.10 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82121551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).