4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride

C23H24Cl2O2 — CID 14833076

IUPAC4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
SMILESCC1CC(C)(C)CC(c2ccc(C(=O)Cl)cc2)(c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C23H24Cl2O2/c1-15-12-22(2,3)14-23(13-15,18-8-4-16(5-9-18)20(24)26)19-10-6-17(7-11-19)21(25)27/h4-11,15H,12-14H2,1-3H3
InChIKeyRGUAQCHLLBRJEE-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.58
Rot. Bonds4

About 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride

4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride (PubChem CID 14833076) has the molecular formula C23H24Cl2O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride.

Molecular Properties

Compound Name4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
PubChem CID14833076
Molecular FormulaC23H24Cl2O2
Molecular Weight403.35 g/mol
Exact Mass402.12
IUPAC Name4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
SMILESCC1CC(C)(C)CC(c2ccc(C(=O)Cl)cc2)(c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C23H24Cl2O2/c1-15-12-22(2,3)14-23(13-15,18-8-4-16(5-9-18)20(24)26)19-10-6-17(7-11-19)21(25)27/h4-11,15H,12-14H2,1-3H3
InChIKeyRGUAQCHLLBRJEE-UHFFFAOYSA-N
XLogP6.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl 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 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride?
The IUPAC name of 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride (CID 14833076) is 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride.
What is the SMILES notation for 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride?
The canonical SMILES for 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride is CC1CC(C)(C)CC(c2ccc(C(=O)Cl)cc2)(c2ccc(C(=O)Cl)cc2)C1.
What is the InChIKey of 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride?
The InChIKey is RGUAQCHLLBRJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O2/c1-15-12-22(2,3)14-23(13-15,18-8-4-16(5-9-18)20(24)26)19-10-6-17(7-11-19)21(25)27/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride?
4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride has a molecular weight of 403.35 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride is sourced from PubChem (CID 14833076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).