2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole

C27H23NO — CID 12729562

IUPAC2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole
SMILESCC1=NC2(C)C(c3ccccc3)=CC(c3ccccc3)=CC2(c2ccccc2)O1
InChIInChI=1S/C27H23NO/c1-20-28-26(2)25(22-14-8-4-9-15-22)18-23(21-12-6-3-7-13-21)19-27(26,29-20)24-16-10-5-11-17-24/h3-19H,1-2H3
InChIKeyDGYSZTQNGPGQQR-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.27
Rot. Bonds3

About 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole

2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole (PubChem CID 12729562) has the molecular formula C27H23NO and a molecular weight of 377.49 g/mol. Its IUPAC name is 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole
PubChem CID12729562
Molecular FormulaC27H23NO
Molecular Weight377.49 g/mol
Exact Mass377.18
IUPAC Name2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole
SMILESCC1=NC2(C)C(c3ccccc3)=CC(c3ccccc3)=CC2(c2ccccc2)O1
InChIInChI=1S/C27H23NO/c1-20-28-26(2)25(22-14-8-4-9-15-22)18-23(21-12-6-3-7-13-21)19-27(26,29-20)24-16-10-5-11-17-24/h3-19H,1-2H3
InChIKeyDGYSZTQNGPGQQR-UHFFFAOYSA-N
XLogP6.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Benzyl-2-ethyl-5-methyl-6-phenyl-4,5-dihydro-1,3-oxazine
CID 12372430
5-Methyl-2,5-diphenyl-2-oxazoline
CID 13191724
2,5,5-triphenyl-4H-1,3-oxazole
CID 13191726
(4S,5S)-4-benzyl-5-(3-fluorophenyl)-4-methyl-2-phenyl-5H-1,3-oxazole
CID 130327674
[[(E,2R)-2-isocyanato-2-methylpent-3-enoxy]-diphenylmethyl]benzene
CID 11188262
7,7-Diphenyl-6-oxa-4-azaspiro[2.4]hept-4-ene
CID 12433322
3a-Methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole
CID 12729558
3a-Methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole
CID 12729559
4,5,5-Trimethyl-2,2-diphenyl-1,3-oxazole
CID 12995599
2,5-diphenyl-5-propan-2-yl-4H-1,3-oxazole
CID 13554223
(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 102576071
Dimethyl 2,5-diphenyloxazole
CID 129817534

Frequently Asked Questions

What is the IUPAC name of 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole?
The IUPAC name of 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole (CID 12729562) is 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole.
What is the SMILES notation for 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole?
The canonical SMILES for 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole is CC1=NC2(C)C(c3ccccc3)=CC(c3ccccc3)=CC2(c2ccccc2)O1.
What is the InChIKey of 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole?
The InChIKey is DGYSZTQNGPGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO/c1-20-28-26(2)25(22-14-8-4-9-15-22)18-23(21-12-6-3-7-13-21)19-27(26,29-20)24-16-10-5-11-17-24/h3-19H,1-2H3.
What are the key properties of 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole?
2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole has a molecular weight of 377.49 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a-dimethyl-4,6,7a-triphenyl-1,3-benzoxazole is sourced from PubChem (CID 12729562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).