ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate

C19H25ClO3 — CID 12932135

IUPACethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(Cl)cc2)OC12CCCCC2
InChIInChI=1S/C19H25ClO3/c1-2-22-17(21)19(18(23-19)12-4-3-5-13-18)14-6-7-15-8-10-16(20)11-9-15/h8-11H,2-7,12-14H2,1H3
InChIKeyPFKJTPXDKSWMRC-UHFFFAOYSA-N
MW336.86 g/mol
LogP4.70
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate

ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 12932135) has the molecular formula C19H25ClO3 and a molecular weight of 336.86 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID12932135
Molecular FormulaC19H25ClO3
Molecular Weight336.86 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(Cl)cc2)OC12CCCCC2
InChIInChI=1S/C19H25ClO3/c1-2-22-17(21)19(18(23-19)12-4-3-5-13-18)14-6-7-15-8-10-16(20)11-9-15/h8-11H,2-7,12-14H2,1H3
InChIKeyPFKJTPXDKSWMRC-UHFFFAOYSA-N
XLogP4.70
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.70
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]-1-oxaspiro[2.5]octane-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]-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate (CID 12932135) is ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1(CCCc2ccc(Cl)cc2)OC12CCCCC2.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is PFKJTPXDKSWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO3/c1-2-22-17(21)19(18(23-19)12-4-3-5-13-18)14-6-7-15-8-10-16(20)11-9-15/h8-11H,2-7,12-14H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate?
ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 336.86 g/mol, XLogP of 4.70, 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]-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 12932135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).