3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H21ClF5NO5S — CID 126662309

About 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 126662309) has the molecular formula C27H21ClF5NO5S and a molecular weight of 601.98 g/mol. Its IUPAC name is 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 126662309
• Molecular Formula: C27H21ClF5NO5S
• Molecular Weight: 601.98 g/mol
• Exact Mass: 601.07
• IUPAC Name: 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: C/C(=C\c1cc(F)c2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCC(=O)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H21ClF5NO5S/c1-15(25-20(28)6-3-7-21(25)29)10-16-11-22(30)26-23(12-16)34(14-18(39-26)8-9-24(35)36)40(37,38)19-5-2-4-17(13-19)27(31,32)33/h2-7,10-13,18H,8-9,14H2,1H3,(H,35,36)/b15-10+
• InChIKey: WPARVUBMBNBJJL-XNTDXEJSSA-N
• XLogP: 7.02
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 126662309) is 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is C/C(=C\c1cc(F)c2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CCC(=O)O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is WPARVUBMBNBJJL-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H21ClF5NO5S/c1-15(25-20(28)6-3-7-21(25)29)10-16-11-22(30)26-23(12-16)34(14-18(39-26)8-9-24(35)36)40(37,38)19-5-2-4-17(13-19)27(31,32)33/h2-7,10-13,18H,8-9,14H2,1H3,(H,35,36)/b15-10+.

What are the key properties of 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 601.98 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 126662309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).