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

C34H32O4 — CID 159142458

IUPAC(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
SMILESCc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1
InChIInChI=1S/2C17H16O2/c2*1-11-3-7-13(8-4-11)15(18)17-16(19-17)14-9-5-12(2)6-10-14/h2*3-10,16-17H,1-2H3
InChIKeyKIGIUTKECFCOLM-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.25
Rot. Bonds6

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

(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone (PubChem CID 159142458) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
PubChem CID159142458
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
SMILESCc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1
InChIInChI=1S/2C17H16O2/c2*1-11-3-7-13(8-4-11)15(18)17-16(19-17)14-9-5-12(2)6-10-14/h2*3-10,16-17H,1-2H3
InChIKeyKIGIUTKECFCOLM-UHFFFAOYSA-N
XLogP7.25
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-[(2R,3R)-3-(4-methylphenyl)oxiran-2-yl]methanone
CID 135933564
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2R,3R)-3-(4-methylphenyl)oxirane-2-carboxamide
CID 135544950
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
[(2R,3S)-3-[4-[(2S,3R)-3-(naphthalene-2-carbonyl)oxiran-2-yl]phenyl]oxiran-2-yl]-naphthalen-2-ylmethanone
CID 10766739

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone (CID 159142458) is (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone is Cc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1.Cc1ccc(C(=O)C2OC2c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone?
The InChIKey is KIGIUTKECFCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16O2/c2*1-11-3-7-13(8-4-11)15(18)17-16(19-17)14-9-5-12(2)6-10-14/h2*3-10,16-17H,1-2H3.
What are the key properties of (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone?
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone has a molecular weight of 504.63 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 159142458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).