3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H22F2N2O6S — CID 123547444

About 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123547444) has the molecular formula C27H22F2N2O6S and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123547444
• Molecular Formula: C27H22F2N2O6S
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.12
• IUPAC Name: 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: N#Cc1ccccc1C=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(OC(F)F)c1)CC(CCC(=O)O)O2
• InChI: InChI=1S/C27H22F2N2O6S/c28-27(29)37-21-6-3-7-23(15-21)38(34,35)31-17-22(11-13-26(32)33)36-25-12-9-18(14-24(25)31)8-10-19-4-1-2-5-20(19)16-30/h1-10,12,14-15,22,27H,11,13,17H2,(H,32,33)
• InChIKey: AZVCGTDZMIZSQV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123547444) is 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is N#Cc1ccccc1C=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(OC(F)F)c1)CC(CCC(=O)O)O2.

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

The InChIKey is AZVCGTDZMIZSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O6S/c28-27(29)37-21-6-3-7-23(15-21)38(34,35)31-17-22(11-13-26(32)33)36-25-12-9-18(14-24(25)31)8-10-19-4-1-2-5-20(19)16-30/h1-10,12,14-15,22,27H,11,13,17H2,(H,32,33).

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

3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 540.54 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123547444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).