(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile

C17H13NO3 — CID 51031994

IUPAC(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
SMILESCOc1ccc(C(=O)[C@]2(C#N)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H13NO3/c1-20-14-9-7-12(8-10-14)15(19)17(11-18)16(21-17)13-5-3-2-4-6-13/h2-10,16H,1H3/t16-,17-/m0/s1
InChIKeyKOLCZKHBNNJPLQ-IRXDYDNUSA-N
MW279.30 g/mol
LogP2.91
Rot. Bonds4

About (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile

(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile (PubChem CID 51031994) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
PubChem CID51031994
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
SMILESCOc1ccc(C(=O)[C@]2(C#N)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H13NO3/c1-20-14-9-7-12(8-10-14)15(19)17(11-18)16(21-17)13-5-3-2-4-6-13/h2-10,16H,1H3/t16-,17-/m0/s1
InChIKeyKOLCZKHBNNJPLQ-IRXDYDNUSA-N
XLogP2.91
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.91
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

methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
CID 100975708
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
(2-fluoro-3-phenyloxiran-2-yl)-phenylmethanone
CID 14343422
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 4916468

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile?
The IUPAC name of (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile (CID 51031994) is (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile.
What is the SMILES notation for (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile?
The canonical SMILES for (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile is COc1ccc(C(=O)[C@]2(C#N)O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile?
The InChIKey is KOLCZKHBNNJPLQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-14-9-7-12(8-10-14)15(19)17(11-18)16(21-17)13-5-3-2-4-6-13/h2-10,16H,1H3/t16-,17-/m0/s1.
What are the key properties of (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile?
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile is sourced from PubChem (CID 51031994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).