3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H22ClF4NO6S — CID 126662284

About 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 126662284) has the molecular formula C27H22ClF4NO6S and a molecular weight of 599.99 g/mol. Its IUPAC name is 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 126662284
• Molecular Formula: C27H22ClF4NO6S
• Molecular Weight: 599.99 g/mol
• Exact Mass: 599.08
• IUPAC Name: 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: C/C(=C\c1ccc2c(c1F)N(S(=O)(=O)c1cccc(OC(F)F)c1)CC(CCC(=O)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H22ClF4NO6S/c1-15(24-20(28)6-3-7-21(24)29)12-16-8-10-22-26(25(16)30)33(14-18(38-22)9-11-23(34)35)40(36,37)19-5-2-4-17(13-19)39-27(31)32/h2-8,10,12-13,18,27H,9,11,14H2,1H3,(H,34,35)/b15-12+
• InChIKey: MNWWIXBBSYEVPW-NTCAYCPXSA-N
• XLogP: 6.60
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.99
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 126662284) is 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is C/C(=C\c1ccc2c(c1F)N(S(=O)(=O)c1cccc(OC(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]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is MNWWIXBBSYEVPW-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H22ClF4NO6S/c1-15(24-20(28)6-3-7-21(24)29)12-16-8-10-22-26(25(16)30)33(14-18(38-22)9-11-23(34)35)40(36,37)19-5-2-4-17(13-19)39-27(31)32/h2-8,10,12-13,18,27H,9,11,14H2,1H3,(H,34,35)/b15-12+.

What are the key properties of 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 599.99 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 126662284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).