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

C17H16O3 — CID 2421215

IUPAC[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-11-3-5-12(6-4-11)15(18)17-16(20-17)13-7-9-14(19-2)10-8-13/h3-10,16-17H,1-2H3/t16-,17+/m1/s1
InChIKeyDTJXZSSJZDLWGV-SJORKVTESA-N
MW268.31 g/mol
LogP3.33
Rot. Bonds4

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

[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone (PubChem CID 2421215) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
PubChem CID2421215
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-11-3-5-12(6-4-11)15(18)17-16(20-17)13-7-9-14(19-2)10-8-13/h3-10,16-17H,1-2H3/t16-,17+/m1/s1
InChIKeyDTJXZSSJZDLWGV-SJORKVTESA-N
XLogP3.33
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.33
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

(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
(4-methylphenyl)-[(2R,3R)-3-(4-methylphenyl)oxiran-2-yl]methanone
CID 135933564
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 159142458
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
(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
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone (CID 2421215) is [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone is COc1ccc([C@H]2O[C@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is DTJXZSSJZDLWGV-SJORKVTESA-N. The full InChI is InChI=1S/C17H16O3/c1-11-3-5-12(6-4-11)15(18)17-16(20-17)13-7-9-14(19-2)10-8-13/h3-10,16-17H,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 268.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2421215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).