6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C29H25ClF5NO4S — CID 123232127

About 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 123232127) has the molecular formula C29H25ClF5NO4S and a molecular weight of 614.03 g/mol. Its IUPAC name is 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 123232127
• Molecular Formula: C29H25ClF5NO4S
• Molecular Weight: 614.03 g/mol
• Exact Mass: 613.11
• IUPAC Name: 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-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(C)c3c(F)cccc3Cl)c(F)cc2O1)OC
• InChI: InChI=1S/C29H25ClF5NO4S/c1-17(28-23(30)8-5-9-24(28)31)12-19-13-26-27(15-25(19)32)40-21(11-10-18(2)39-3)16-36(26)41(37,38)22-7-4-6-20(14-22)29(33,34)35/h4-9,12-15,21H,2,10-11,16H2,1,3H3
• InChIKey: OANVVLGOXBGXLR-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.03
LogP ≤ 5	8.09
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-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 123232127) is 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-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-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-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(C)c3c(F)cccc3Cl)c(F)cc2O1)OC.

What is the InChIKey of 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is OANVVLGOXBGXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5NO4S/c1-17(28-23(30)8-5-9-24(28)31)12-19-13-26-27(15-25(19)32)40-21(11-10-18(2)39-3)16-36(26)41(37,38)22-7-4-6-20(14-22)29(33,34)35/h4-9,12-15,21H,2,10-11,16H2,1,3H3.

What are the key properties of 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 614.03 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-2-(3-methoxybut-3-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 123232127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).