ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate

C14H17ClO3 — CID 12932111

IUPACethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO3/c1-2-17-13(16)14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKeyWHJDDJRYKKHYQG-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate

ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate (PubChem CID 12932111) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
PubChem CID12932111
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO3/c1-2-17-13(16)14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKeyWHJDDJRYKKHYQG-UHFFFAOYSA-N
XLogP2.99
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
CID 88741415
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
CID 18370564
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
6-(3-chlorophenyl)hexan-3-one
CID 64520537
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
CID 57195527
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate (CID 12932111) is ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate is CCOC(=O)C1(CCCc2cccc(Cl)c2)CO1.
What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate?
The InChIKey is WHJDDJRYKKHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-17-13(16)14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3.
What are the key properties of ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate?
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate is sourced from PubChem (CID 12932111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).