ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate

C18H25ClO3 — CID 57195527

IUPACethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
SMILESCCCCCC(CC1(C(=O)OCC)CO1)c1ccccc1Cl
InChIInChI=1S/C18H25ClO3/c1-3-5-6-9-14(15-10-7-8-11-16(15)19)12-18(13-22-18)17(20)21-4-2/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3
InChIKeyHIJJUDMBPLKTTH-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.73
Rot. Bonds9

About ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate

ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate (PubChem CID 57195527) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
PubChem CID57195527
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
SMILESCCCCCC(CC1(C(=O)OCC)CO1)c1ccccc1Cl
InChIInChI=1S/C18H25ClO3/c1-3-5-6-9-14(15-10-7-8-11-16(15)19)12-18(13-22-18)17(20)21-4-2/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3
InChIKeyHIJJUDMBPLKTTH-UHFFFAOYSA-N
XLogP4.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate (CID 57195527) is ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate is CCCCCC(CC1(C(=O)OCC)CO1)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate?
The InChIKey is HIJJUDMBPLKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-3-5-6-9-14(15-10-7-8-11-16(15)19)12-18(13-22-18)17(20)21-4-2/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate?
ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate is sourced from PubChem (CID 57195527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).