3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole

C33H27NO — CID 12729559

IUPAC3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole
SMILESCc1ccc(C2=NC3(C)C(c4ccccc4)=CC(c4ccccc4)=CC3(c3ccccc3)O2)cc1
InChIInChI=1S/C33H27NO/c1-24-18-20-27(21-19-24)31-34-32(2)30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-33(32,35-31)29-16-10-5-11-17-29/h3-23H,1-2H3
InChIKeyMDYNYTIGGNVZCC-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.61
Rot. Bonds4

About 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole

3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole (PubChem CID 12729559) has the molecular formula C33H27NO and a molecular weight of 453.59 g/mol. Its IUPAC name is 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole
PubChem CID12729559
Molecular FormulaC33H27NO
Molecular Weight453.59 g/mol
Exact Mass453.21
IUPAC Name3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole
SMILESCc1ccc(C2=NC3(C)C(c4ccccc4)=CC(c4ccccc4)=CC3(c3ccccc3)O2)cc1
InChIInChI=1S/C33H27NO/c1-24-18-20-27(21-19-24)31-34-32(2)30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-33(32,35-31)29-16-10-5-11-17-29/h3-23H,1-2H3
InChIKeyMDYNYTIGGNVZCC-UHFFFAOYSA-N
XLogP7.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.61
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-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole?
The IUPAC name of 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole (CID 12729559) is 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole.
What is the SMILES notation for 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole?
The canonical SMILES for 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole is Cc1ccc(C2=NC3(C)C(c4ccccc4)=CC(c4ccccc4)=CC3(c3ccccc3)O2)cc1.
What is the InChIKey of 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole?
The InChIKey is MDYNYTIGGNVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO/c1-24-18-20-27(21-19-24)31-34-32(2)30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-33(32,35-31)29-16-10-5-11-17-29/h3-23H,1-2H3.
What are the key properties of 3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole?
3a-methyl-2-(4-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole has a molecular weight of 453.59 g/mol, XLogP of 7.61, 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-methylphenyl)-4,6,7a-triphenyl-1,3-benzoxazole is sourced from PubChem (CID 12729559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).