methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate

C15H19FO3 — CID 14348905

IUPACmethyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(F)CCCCc2ccccc2)CO1
InChIInChI=1S/C15H19FO3/c1-18-14(17)15(11-19-15)13(16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyVOXGIGAVYQOGFF-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.68
Rot. Bonds7

About methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate

methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate (PubChem CID 14348905) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate
PubChem CID14348905
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(F)CCCCc2ccccc2)CO1
InChIInChI=1S/C15H19FO3/c1-18-14(17)15(11-19-15)13(16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyVOXGIGAVYQOGFF-UHFFFAOYSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.68
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 methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate (CID 14348905) is methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate is COC(=O)C1(C(F)CCCCc2ccccc2)CO1.
What is the InChIKey of methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate?
The InChIKey is VOXGIGAVYQOGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-18-14(17)15(11-19-15)13(16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate?
methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate has a molecular weight of 266.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluoro-5-phenylpentyl)oxirane-2-carboxylate is sourced from PubChem (CID 14348905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).