2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

C21H19NO — CID 90816110

IUPAC2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESCc1ccc(C2=CCC(C)(c3nc4ccccc4o3)C=C2)cc1
InChIInChI=1S/C21H19NO/c1-15-7-9-16(10-8-15)17-11-13-21(2,14-12-17)20-22-18-5-3-4-6-19(18)23-20/h3-13H,14H2,1-2H3
InChIKeyATCINQQGHSVFLJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.44
Rot. Bonds2

About 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (PubChem CID 90816110) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
PubChem CID90816110
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESCc1ccc(C2=CCC(C)(c3nc4ccccc4o3)C=C2)cc1
InChIInChI=1S/C21H19NO/c1-15-7-9-16(10-8-15)17-11-13-21(2,14-12-17)20-22-18-5-3-4-6-19(18)23-20/h3-13H,14H2,1-2H3
InChIKeyATCINQQGHSVFLJ-UHFFFAOYSA-N
XLogP5.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (CID 90816110) is 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is Cc1ccc(C2=CCC(C)(c3nc4ccccc4o3)C=C2)cc1.
What is the InChIKey of 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The InChIKey is ATCINQQGHSVFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-15-7-9-16(10-8-15)17-11-13-21(2,14-12-17)20-22-18-5-3-4-6-19(18)23-20/h3-13H,14H2,1-2H3.
What are the key properties of 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole has a molecular weight of 301.39 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 90816110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).