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

C16H14O3 — CID 765186

IUPAC[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-18-13-9-7-12(8-10-13)15-16(19-15)14(17)11-5-3-2-4-6-11/h2-10,15-16H,1H3/t15-,16-/m1/s1
InChIKeyOJNVQVXKXBOSSW-HZPDHXFCSA-N
MW254.28 g/mol
LogP3.02
Rot. Bonds4

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

[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 765186) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
PubChem CID765186
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-18-13-9-7-12(8-10-13)15-16(19-15)14(17)11-5-3-2-4-6-11/h2-10,15-16H,1H3/t15-,16-/m1/s1
InChIKeyOJNVQVXKXBOSSW-HZPDHXFCSA-N
XLogP3.02
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.02
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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Related Compounds

[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone (CID 765186) is [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone is COc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is OJNVQVXKXBOSSW-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14O3/c1-18-13-9-7-12(8-10-13)15-16(19-15)14(17)11-5-3-2-4-6-11/h2-10,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone?
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 254.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 765186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).