[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone

C16H14O2 — CID 12031052

IUPAC[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
SMILESCc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O2/c1-11-7-9-13(10-8-11)15-16(18-15)14(17)12-5-3-2-4-6-12/h2-10,15-16H,1H3/t15-,16-/m1/s1
InChIKeyPAAXZHAKZNCFBI-HZPDHXFCSA-N
MW238.29 g/mol
LogP3.32
Rot. Bonds3

About [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone

[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 12031052) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
PubChem CID12031052
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
SMILESCc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O2/c1-11-7-9-13(10-8-11)15-16(18-15)14(17)12-5-3-2-4-6-12/h2-10,15-16H,1H3/t15-,16-/m1/s1
InChIKeyPAAXZHAKZNCFBI-HZPDHXFCSA-N
XLogP3.32
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.32
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 [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone (CID 12031052) is [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone is Cc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is PAAXZHAKZNCFBI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14O2/c1-11-7-9-13(10-8-11)15-16(18-15)14(17)12-5-3-2-4-6-12/h2-10,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone?
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 238.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 12031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).