6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C24H20ClF2NO4S — CID 144958257

About 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 144958257) has the molecular formula C24H20ClF2NO4S and a molecular weight of 491.94 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 144958257
• Molecular Formula: C24H20ClF2NO4S
• Molecular Weight: 491.94 g/mol
• Exact Mass: 491.08
• IUPAC Name: 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: COc1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
• InChI: InChI=1S/C24H20ClF2NO4S/c1-15(24-18(25)4-3-5-20(24)27)12-16-6-9-22-21(13-16)28(10-11-32-22)33(29,30)17-7-8-19(26)23(14-17)31-2/h3-9,12-14H,10-11H2,1-2H3/b15-12+
• InChIKey: QHLMLWLBGPLDLK-NTCAYCPXSA-N
• XLogP: 5.78
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.94
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 144958257) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F.

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

The InChIKey is QHLMLWLBGPLDLK-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H20ClF2NO4S/c1-15(24-18(25)4-3-5-20(24)27)12-16-6-9-22-21(13-16)28(10-11-32-22)33(29,30)17-7-8-19(26)23(14-17)31-2/h3-9,12-14H,10-11H2,1-2H3/b15-12+.

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

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 491.94 g/mol, XLogP of 5.78, 5 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-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 144958257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).