[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C23H25ClO3 — CID 4239981

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1C
InChIInChI=1S/C23H25ClO3/c1-15-12-17(3)20(13-16(15)2)21(25)14-27-22(26)23(10-4-5-11-23)18-6-8-19(24)9-7-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyYXSMNDSECXVZCY-UHFFFAOYSA-N
MW384.90 g/mol
LogP5.50
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 4239981) has the molecular formula C23H25ClO3 and a molecular weight of 384.90 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID4239981
Molecular FormulaC23H25ClO3
Molecular Weight384.90 g/mol
Exact Mass384.15
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1C
InChIInChI=1S/C23H25ClO3/c1-15-12-17(3)20(13-16(15)2)21(25)14-27-22(26)23(10-4-5-11-23)18-6-8-19(24)9-7-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyYXSMNDSECXVZCY-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 4239981) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is Cc1cc(C)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is YXSMNDSECXVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3/c1-15-12-17(3)20(13-16(15)2)21(25)14-27-22(26)23(10-4-5-11-23)18-6-8-19(24)9-7-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 384.90 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4239981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).