ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate

C16H21ClO3 — CID 12932133

IUPACethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C16H21ClO3/c1-4-19-14(18)16(15(2,3)20-16)11-5-6-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyBAGUXWMXLMTJDS-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.77
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate

ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate (PubChem CID 12932133) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate
PubChem CID12932133
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Nameethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C16H21ClO3/c1-4-19-14(18)16(15(2,3)20-16)11-5-6-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyBAGUXWMXLMTJDS-UHFFFAOYSA-N
XLogP3.77
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate 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 ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate (CID 12932133) is ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate is CCOC(=O)C1(CCCc2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate?
The InChIKey is BAGUXWMXLMTJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-4-19-14(18)16(15(2,3)20-16)11-5-6-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate?
ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate has a molecular weight of 296.79 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 12932133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).