2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C29H22F2N4O — CID 90737077

About 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 90737077) has the molecular formula C29H22F2N4O and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 90737077
• Molecular Formula: C29H22F2N4O
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
• SMILES: CC1C=C(F)C=CC1c1nc(C2=CCC(F)C=C2)nc(-c2ccc(-c3nc4ccccc4o3)cc2)n1
• InChI: InChI=1S/C29H22F2N4O/c1-17-16-22(31)14-15-23(17)28-34-26(33-27(35-28)19-10-12-21(30)13-11-19)18-6-8-20(9-7-18)29-32-24-4-2-3-5-25(24)36-29/h2-12,14-17,21,23H,13H2,1H3
• InChIKey: NEGVABLRXKIWQJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 90737077) is 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is CC1C=C(F)C=CC1c1nc(C2=CCC(F)C=C2)nc(-c2ccc(-c3nc4ccccc4o3)cc2)n1.

What is the InChIKey of 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is NEGVABLRXKIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O/c1-17-16-22(31)14-15-23(17)28-34-26(33-27(35-28)19-10-12-21(30)13-11-19)18-6-8-20(9-7-18)29-32-24-4-2-3-5-25(24)36-29/h2-12,14-17,21,23H,13H2,1H3.

What are the key properties of 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 480.52 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 90737077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).