methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C27H23ClF3NO5S — CID 123386674

About methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 123386674) has the molecular formula C27H23ClF3NO5S and a molecular weight of 566.00 g/mol. Its IUPAC name is methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 123386674
• Molecular Formula: C27H23ClF3NO5S
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.09
• IUPAC Name: methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3cccc(Cl)c3)ccc2O1
• InChI: InChI=1S/C27H23ClF3NO5S/c1-36-26(33)13-11-22-17-32(38(34,35)23-7-3-5-20(16-23)27(29,30)31)24-15-19(10-12-25(24)37-22)9-8-18-4-2-6-21(28)14-18/h2-10,12,14-16,22H,11,13,17H2,1H3
• InChIKey: INXWJGJUIJJXBR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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 methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 123386674) is methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3cccc(Cl)c3)ccc2O1.

What is the InChIKey of methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is INXWJGJUIJJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO5S/c1-36-26(33)13-11-22-17-32(38(34,35)23-7-3-5-20(16-23)27(29,30)31)24-15-19(10-12-25(24)37-22)9-8-18-4-2-6-21(28)14-18/h2-10,12,14-16,22H,11,13,17H2,1H3.

What are the key properties of methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 566.00 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 123386674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).