3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H28ClF2N3O6S — CID 129278235

About 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278235) has the molecular formula C27H28ClF2N3O6S and a molecular weight of 596.05 g/mol. Its IUPAC name is 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278235
• Molecular Formula: C27H28ClF2N3O6S
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.14
• IUPAC Name: 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1CC(CCC(=O)O)Oc2ccc(C=Cc3c(Cl)cccc3C(F)F)cc21
• InChI: InChI=1S/C27H28ClF2N3O6S/c1-3-32-16-24(27(31-32)38-4-2)40(36,37)33-15-18(10-13-25(34)35)39-23-12-9-17(14-22(23)33)8-11-19-20(26(29)30)6-5-7-21(19)28/h5-9,11-12,14,16,18,26H,3-4,10,13,15H2,1-2H3,(H,34,35)
• InChIKey: QFXHKSCXQJVPKE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278235) is 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCOc1nn(CC)cc1S(=O)(=O)N1CC(CCC(=O)O)Oc2ccc(C=Cc3c(Cl)cccc3C(F)F)cc21.

What is the InChIKey of 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is QFXHKSCXQJVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O6S/c1-3-32-16-24(27(31-32)38-4-2)40(36,37)33-15-18(10-13-25(34)35)39-23-12-9-17(14-22(23)33)8-11-19-20(26(29)30)6-5-7-21(19)28/h5-9,11-12,14,16,18,26H,3-4,10,13,15H2,1-2H3,(H,34,35).

What are the key properties of 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 596.05 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).