6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene

C29H26ClF6NO4S — CID 144958480

About 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene

6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene (PubChem CID 144958480) has the molecular formula C29H26ClF6NO4S and a molecular weight of 634.04 g/mol. Its IUPAC name is 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene.

Molecular Properties

• Compound Name: 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene
• PubChem CID: 144958480
• Molecular Formula: C29H26ClF6NO4S
• Molecular Weight: 634.04 g/mol
• Exact Mass: 633.12
• IUPAC Name: 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene
• SMILES: C=C(CC)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(/C=C/c3c(Cl)cccc3C(F)(F)F)cc21
• InChI: InChI=1S/C24H16ClF6NO3S.C5H10O/c25-20-6-2-5-19(24(29,30)31)18(20)9-7-15-8-10-22-21(13-15)32(11-12-35-22)36(33,34)17-4-1-3-16(14-17)23(26,27)28;1-4-5(2)6-3/h1-10,13-14H,11-12H2;2,4H2,1,3H3/b9-7+
• InChIKey: INCBBEQIEVOAIH-BXTVWIJMSA-N
• XLogP: 8.69
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.04
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The IUPAC name of 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene (CID 144958480) is 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene.

What is the SMILES notation for 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The canonical SMILES for 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene is C=C(CC)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(/C=C/c3c(Cl)cccc3C(F)(F)F)cc21.

What is the InChIKey of 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

The InChIKey is INCBBEQIEVOAIH-BXTVWIJMSA-N. The full InChI is InChI=1S/C24H16ClF6NO3S.C5H10O/c25-20-6-2-5-19(24(29,30)31)18(20)9-7-15-8-10-22-21(13-15)32(11-12-35-22)36(33,34)17-4-1-3-16(14-17)23(26,27)28;1-4-5(2)6-3/h1-10,13-14H,11-12H2;2,4H2,1,3H3/b9-7+;.

What are the key properties of 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene?

6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene has a molecular weight of 634.04 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2-methoxybut-1-ene is sourced from PubChem (CID 144958480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).