(3E)-3-benzylidene-5-phenyloxolan-2-one

C17H14O2 — CID 12036236

IUPAC(3E)-3-benzylidene-5-phenyloxolan-2-one
SMILESO=C1OC(c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C17H14O2/c18-17-15(11-13-7-3-1-4-8-13)12-16(19-17)14-9-5-2-6-10-14/h1-11,16H,12H2/b15-11+
InChIKeyPQXUESHTBWOCFQ-RVDMUPIBSA-N
MW250.30 g/mol
LogP3.76
Rot. Bonds2

About (3E)-3-benzylidene-5-phenyloxolan-2-one

(3E)-3-benzylidene-5-phenyloxolan-2-one (PubChem CID 12036236) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-phenyloxolan-2-one
PubChem CID12036236
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(3E)-3-benzylidene-5-phenyloxolan-2-one
SMILESO=C1OC(c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C17H14O2/c18-17-15(11-13-7-3-1-4-8-13)12-16(19-17)14-9-5-2-6-10-14/h1-11,16H,12H2/b15-11+
InChIKeyPQXUESHTBWOCFQ-RVDMUPIBSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-phenyloxolan-2-one?
The IUPAC name of (3E)-3-benzylidene-5-phenyloxolan-2-one (CID 12036236) is (3E)-3-benzylidene-5-phenyloxolan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-phenyloxolan-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-phenyloxolan-2-one is O=C1OC(c2ccccc2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5-phenyloxolan-2-one?
The InChIKey is PQXUESHTBWOCFQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14O2/c18-17-15(11-13-7-3-1-4-8-13)12-16(19-17)14-9-5-2-6-10-14/h1-11,16H,12H2/b15-11+.
What are the key properties of (3E)-3-benzylidene-5-phenyloxolan-2-one?
(3E)-3-benzylidene-5-phenyloxolan-2-one has a molecular weight of 250.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 12036236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).