[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol

C20H21NO3 — CID 135024580

IUPAC[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol
SMILESCC1(C)COC(C2(c3ccccc3)OC2C(O)c2ccccc2)=N1
InChIInChI=1S/C20H21NO3/c1-19(2)13-23-18(21-19)20(15-11-7-4-8-12-15)17(24-20)16(22)14-9-5-3-6-10-14/h3-12,16-17,22H,13H2,1-2H3
InChIKeyOVCFZMYPYRQIKS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.22
Rot. Bonds4

About [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol

[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol (PubChem CID 135024580) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol
PubChem CID135024580
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol
SMILESCC1(C)COC(C2(c3ccccc3)OC2C(O)c2ccccc2)=N1
InChIInChI=1S/C20H21NO3/c1-19(2)13-23-18(21-19)20(15-11-7-4-8-12-15)17(24-20)16(22)14-9-5-3-6-10-14/h3-12,16-17,22H,13H2,1-2H3
InChIKeyOVCFZMYPYRQIKS-UHFFFAOYSA-N
XLogP3.22
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(2R,3S)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 101733648
(R)-[(2R,3S)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 101733649
(S)-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 101733650
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-5-fluorophenyl)(phenyl)methanol
CID 133052536
(1S)-1-phenyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]ethanol
CID 10844263
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethanol
CID 12856165
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15402864
2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15472098
4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 15892644

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol?
The IUPAC name of [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol (CID 135024580) is [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol.
What is the SMILES notation for [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol?
The canonical SMILES for [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol is CC1(C)COC(C2(c3ccccc3)OC2C(O)c2ccccc2)=N1.
What is the InChIKey of [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol?
The InChIKey is OVCFZMYPYRQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-19(2)13-23-18(21-19)20(15-11-7-4-8-12-15)17(24-20)16(22)14-9-5-3-6-10-14/h3-12,16-17,22H,13H2,1-2H3.
What are the key properties of [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol?
[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol has a molecular weight of 323.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol is sourced from PubChem (CID 135024580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).