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

C28H22ClF6NO5S — CID 123471117

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

methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 123471117) has the molecular formula C28H22ClF6NO5S and a molecular weight of 633.99 g/mol. Its IUPAC name is methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 123471117
• Molecular Formula: C28H22ClF6NO5S
• Molecular Weight: 633.99 g/mol
• Exact Mass: 633.08
• IUPAC Name: methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]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=Cc3c(Cl)cccc3C(F)(F)F)ccc2O1
• InChI: InChI=1S/C28H22ClF6NO5S/c1-40-26(37)13-10-19-16-36(42(38,39)20-5-2-4-18(15-20)27(30,31)32)24-14-17(9-12-25(24)41-19)8-11-21-22(28(33,34)35)6-3-7-23(21)29/h2-9,11-12,14-15,19H,10,13,16H2,1H3
• InChIKey: NJUYQTISXHCBCE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.99
LogP ≤ 5	7.46
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-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 123471117) is methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]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-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]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=Cc3c(Cl)cccc3C(F)(F)F)ccc2O1.

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

The InChIKey is NJUYQTISXHCBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6NO5S/c1-40-26(37)13-10-19-16-36(42(38,39)20-5-2-4-18(15-20)27(30,31)32)24-14-17(9-12-25(24)41-19)8-11-21-22(28(33,34)35)6-3-7-23(21)29/h2-9,11-12,14-15,19H,10,13,16H2,1H3.

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

methyl 3-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 633.99 g/mol, XLogP of 7.46, 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-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 123471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).