6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine

C30H20F8N2O2 — CID 101158900

About 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine

6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 101158900) has the molecular formula C30H20F8N2O2 and a molecular weight of 592.49 g/mol. Its IUPAC name is 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 101158900
• Molecular Formula: C30H20F8N2O2
• Molecular Weight: 592.49 g/mol
• Exact Mass: 592.14
• IUPAC Name: 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
• SMILES: Cc1ccc2c(c1)CN(c1c(F)c(F)c(-c3c(F)c(F)c(N4COc5ccc(C)cc5C4)c(F)c3F)c(F)c1F)CO2
• InChI: InChI=1S/C30H20F8N2O2/c1-13-3-5-17-15(7-13)9-39(11-41-17)29-25(35)21(31)19(22(32)26(29)36)20-23(33)27(37)30(28(38)24(20)34)40-10-16-8-14(2)4-6-18(16)42-12-40/h3-8H,9-12H2,1-2H3
• InChIKey: IYBJRSIFORLRMF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 101158900) is 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is Cc1ccc2c(c1)CN(c1c(F)c(F)c(-c3c(F)c(F)c(N4COc5ccc(C)cc5C4)c(F)c3F)c(F)c1F)CO2.

What is the InChIKey of 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is IYBJRSIFORLRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F8N2O2/c1-13-3-5-17-15(7-13)9-39(11-41-17)29-25(35)21(31)19(22(32)26(29)36)20-23(33)27(37)30(28(38)24(20)34)40-10-16-8-14(2)4-6-18(16)42-12-40/h3-8H,9-12H2,1-2H3.

What are the key properties of 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?

6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 592.49 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 101158900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).