(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone

C22H18O2 — CID 86766829

IUPAC(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone
SMILESCc1cccc(C(=O)C2OC2c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18O2/c1-15-6-5-9-19(14-15)20(23)22-21(24-22)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14,21-22H,1H3
InChIKeyUCDRONQWQOCONA-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.98
Rot. Bonds4

About (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone

(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone (PubChem CID 86766829) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone
PubChem CID86766829
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone
SMILESCc1cccc(C(=O)C2OC2c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18O2/c1-15-6-5-9-19(14-15)20(23)22-21(24-22)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14,21-22H,1H3
InChIKeyUCDRONQWQOCONA-UHFFFAOYSA-N
XLogP4.98
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone?
The IUPAC name of (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone (CID 86766829) is (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone is Cc1cccc(C(=O)C2OC2c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone?
The InChIKey is UCDRONQWQOCONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-15-6-5-9-19(14-15)20(23)22-21(24-22)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14,21-22H,1H3.
What are the key properties of (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone?
(3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone has a molecular weight of 314.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[3-(4-phenylphenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 86766829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).