oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate

C19H20O3 — CID 56950174

IUPACoxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate
SMILESO=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIInChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyVYMCTNRLTPNOHK-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.62
Rot. Bonds7

About oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate

oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate (PubChem CID 56950174) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate
PubChem CID56950174
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameoxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate
SMILESO=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIInChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyVYMCTNRLTPNOHK-UHFFFAOYSA-N
XLogP3.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The IUPAC name of oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate (CID 56950174) is oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate is O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The InChIKey is VYMCTNRLTPNOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2.
What are the key properties of oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate?
oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate has a molecular weight of 296.37 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 56950174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).