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

C26H27Cl2N3O6S — CID 123764571

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

3-[6-[2-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123764571) has the molecular formula C26H27Cl2N3O6S and a molecular weight of 580.49 g/mol. Its IUPAC name is 3-[6-[2-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123764571
• Molecular Formula: C26H27Cl2N3O6S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.10
• IUPAC Name: 3-[6-[2-(2,6-dichlorophenyl)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)cccc3Cl)cc21
• InChI: InChI=1S/C26H27Cl2N3O6S/c1-3-30-16-24(26(29-30)36-4-2)38(34,35)31-15-18(10-13-25(32)33)37-23-12-9-17(14-22(23)31)8-11-19-20(27)6-5-7-21(19)28/h5-9,11-12,14,16,18H,3-4,10,13,15H2,1-2H3,(H,32,33)
• InChIKey: CATQGBSGQMCVPX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	5.60
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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123764571) is 3-[6-[2-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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)cccc3Cl)cc21.

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

The InChIKey is CATQGBSGQMCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6S/c1-3-30-16-24(26(29-30)36-4-2)38(34,35)31-15-18(10-13-25(32)33)37-23-12-9-17(14-22(23)31)8-11-19-20(27)6-5-7-21(19)28/h5-9,11-12,14,16,18H,3-4,10,13,15H2,1-2H3,(H,32,33).

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

3-[6-[2-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 580.49 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123764571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).