3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole

C32H25NO — CID 12729558

IUPAC3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole
SMILESCC12N=C(c3ccccc3)OC1(c1ccccc1)C=C(c1ccccc1)C=C2c1ccccc1
InChIInChI=1S/C32H25NO/c1-31-29(25-16-8-3-9-17-25)22-27(24-14-6-2-7-15-24)23-32(31,28-20-12-5-13-21-28)34-30(33-31)26-18-10-4-11-19-26/h2-23H,1H3
InChIKeyFZOLCIWOTHOEBE-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.30
Rot. Bonds4

About 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole

3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole (PubChem CID 12729558) has the molecular formula C32H25NO and a molecular weight of 439.56 g/mol. Its IUPAC name is 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole
PubChem CID12729558
Molecular FormulaC32H25NO
Molecular Weight439.56 g/mol
Exact Mass439.19
IUPAC Name3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole
SMILESCC12N=C(c3ccccc3)OC1(c1ccccc1)C=C(c1ccccc1)C=C2c1ccccc1
InChIInChI=1S/C32H25NO/c1-31-29(25-16-8-3-9-17-25)22-27(24-14-6-2-7-15-24)23-32(31,28-20-12-5-13-21-28)34-30(33-31)26-18-10-4-11-19-26/h2-23H,1H3
InChIKeyFZOLCIWOTHOEBE-UHFFFAOYSA-N
XLogP7.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole?
The IUPAC name of 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole (CID 12729558) is 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole.
What is the SMILES notation for 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole?
The canonical SMILES for 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole is CC12N=C(c3ccccc3)OC1(c1ccccc1)C=C(c1ccccc1)C=C2c1ccccc1.
What is the InChIKey of 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole?
The InChIKey is FZOLCIWOTHOEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO/c1-31-29(25-16-8-3-9-17-25)22-27(24-14-6-2-7-15-24)23-32(31,28-20-12-5-13-21-28)34-30(33-31)26-18-10-4-11-19-26/h2-23H,1H3.
What are the key properties of 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole?
3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole has a molecular weight of 439.56 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-2,4,6,7a-tetraphenyl-1,3-benzoxazole is sourced from PubChem (CID 12729558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).