6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C30H29ClF3NO4S — CID 123488272

About 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 123488272) has the molecular formula C30H29ClF3NO4S and a molecular weight of 592.08 g/mol. Its IUPAC name is 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 123488272
• Molecular Formula: C30H29ClF3NO4S
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.15
• IUPAC Name: 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: C=C(CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=C(CC)c3ccccc3Cl)ccc2O1)OC
• InChI: InChI=1S/C30H29ClF3NO4S/c1-4-22(26-10-5-6-11-27(26)31)16-21-13-15-29-28(17-21)35(19-24(39-29)14-12-20(2)38-3)40(36,37)25-9-7-8-23(18-25)30(32,33)34/h5-11,13,15-18,24H,2,4,12,14,19H2,1,3H3
• InChIKey: HMELCDYPGDQNLA-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	8.21
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-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 123488272) is 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is C=C(CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=C(CC)c3ccccc3Cl)ccc2O1)OC.

What is the InChIKey of 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is HMELCDYPGDQNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO4S/c1-4-22(26-10-5-6-11-27(26)31)16-21-13-15-29-28(17-21)35(19-24(39-29)14-12-20(2)38-3)40(36,37)25-9-7-8-23(18-25)30(32,33)34/h5-11,13,15-18,24H,2,4,12,14,19H2,1,3H3.

What are the key properties of 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 592.08 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-chlorophenyl)but-1-enyl]-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 123488272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).