methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate

C16H19ClO3 — CID 85232101

IUPACmethyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(CCc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H19ClO3/c1-10-9-12(15(18)14(10)16(19)20-2)6-3-11-4-7-13(17)8-5-11/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3
InChIKeyYYFCFOGTKFPOPV-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate

methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 85232101) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID85232101
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namemethyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(CCc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H19ClO3/c1-10-9-12(15(18)14(10)16(19)20-2)6-3-11-4-7-13(17)8-5-11/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3
InChIKeyYYFCFOGTKFPOPV-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate (CID 85232101) is methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate is COC(=O)C1C(=O)C(CCc2ccc(Cl)cc2)CC1C.
What is the InChIKey of methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is YYFCFOGTKFPOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-10-9-12(15(18)14(10)16(19)20-2)6-3-11-4-7-13(17)8-5-11/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3.
What are the key properties of methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate?
methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 294.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 85232101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).