5-[3-(2-methylphenyl)phenyl]pentanoyl chloride

C18H19ClO — CID 57305905

IUPAC5-[3-(2-methylphenyl)phenyl]pentanoyl chloride
SMILESCc1ccccc1-c1cccc(CCCCC(=O)Cl)c1
InChIInChI=1S/C18H19ClO/c1-14-7-2-4-11-17(14)16-10-6-9-15(13-16)8-3-5-12-18(19)20/h2,4,6-7,9-11,13H,3,5,8,12H2,1H3
InChIKeyLPUAKGZJBYDKMC-UHFFFAOYSA-N
MW286.80 g/mol
LogP5.14
Rot. Bonds6

About 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride

5-[3-(2-methylphenyl)phenyl]pentanoyl chloride (PubChem CID 57305905) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride.

Molecular Properties

Compound Name5-[3-(2-methylphenyl)phenyl]pentanoyl chloride
PubChem CID57305905
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name5-[3-(2-methylphenyl)phenyl]pentanoyl chloride
SMILESCc1ccccc1-c1cccc(CCCCC(=O)Cl)c1
InChIInChI=1S/C18H19ClO/c1-14-7-2-4-11-17(14)16-10-6-9-15(13-16)8-3-5-12-18(19)20/h2,4,6-7,9-11,13H,3,5,8,12H2,1H3
InChIKeyLPUAKGZJBYDKMC-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.80
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride 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 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride?
The IUPAC name of 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride (CID 57305905) is 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride.
What is the SMILES notation for 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride?
The canonical SMILES for 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride is Cc1ccccc1-c1cccc(CCCCC(=O)Cl)c1.
What is the InChIKey of 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride?
The InChIKey is LPUAKGZJBYDKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO/c1-14-7-2-4-11-17(14)16-10-6-9-15(13-16)8-3-5-12-18(19)20/h2,4,6-7,9-11,13H,3,5,8,12H2,1H3.
What are the key properties of 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride?
5-[3-(2-methylphenyl)phenyl]pentanoyl chloride has a molecular weight of 286.80 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylphenyl)phenyl]pentanoyl chloride is sourced from PubChem (CID 57305905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).