4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate

C23H17O5- — CID 7036125

IUPAC4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate
SMILESO=C([O-])c1ccc([C@@H]2O[C@H]2C(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H18O5/c24-20(22-21(28-22)16-10-12-17(13-11-16)23(25)26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2,(H,25,26)/p-1/t21-,22-/m0/s1
InChIKeyGWCOJZCMEYWBAX-VXKWHMMOSA-M
MW373.38 g/mol
LogP2.95
Rot. Bonds7

About 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate

4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate (PubChem CID 7036125) has the molecular formula C23H17O5- and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate.

Molecular Properties

Compound Name4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate
PubChem CID7036125
Molecular FormulaC23H17O5-
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate
SMILESO=C([O-])c1ccc([C@@H]2O[C@H]2C(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H18O5/c24-20(22-21(28-22)16-10-12-17(13-11-16)23(25)26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2,(H,25,26)/p-1/t21-,22-/m0/s1
InChIKeyGWCOJZCMEYWBAX-VXKWHMMOSA-M
XLogP2.95
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 26985531
(2-phenylmethoxyphenyl)-[3-(4-propan-2-ylphenyl)oxiran-2-yl]methanone
CID 2780997
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036135
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
[3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 3554885
[2-(methoxymethoxy)phenyl]-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 11426116
[(2R,3S)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036133
[(2S,3R)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036132
(2-phenylmethoxynaphthalen-1-yl)-(3-phenyloxiran-2-yl)methanone
CID 2781017
[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
CID 1181808
[3-(4-methoxy-3-phenylmethoxyphenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11442314
2-phenylmethoxybenzoyl chloride
CID 10999355

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate?
The IUPAC name of 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate (CID 7036125) is 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate.
What is the SMILES notation for 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate?
The canonical SMILES for 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate is O=C([O-])c1ccc([C@@H]2O[C@H]2C(=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate?
The InChIKey is GWCOJZCMEYWBAX-VXKWHMMOSA-M. The full InChI is InChI=1S/C23H18O5/c24-20(22-21(28-22)16-10-12-17(13-11-16)23(25)26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2,(H,25,26)/p-1/t21-,22-/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate?
4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate has a molecular weight of 373.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate is sourced from PubChem (CID 7036125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).