methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C29H28F3NO5S — CID 129278562

About methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278562) has the molecular formula C29H28F3NO5S and a molecular weight of 559.61 g/mol. Its IUPAC name is methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278562
• Molecular Formula: C29H28F3NO5S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.16
• IUPAC Name: methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-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=C(\C)c3ccccc3C)ccc2O1
• InChI: InChI=1S/C29H28F3NO5S/c1-19-7-4-5-10-25(19)20(2)15-21-11-13-27-26(16-21)33(18-23(38-27)12-14-28(34)37-3)39(35,36)24-9-6-8-22(17-24)29(30,31)32/h4-11,13,15-17,23H,12,14,18H2,1-3H3/b20-15+
• InChIKey: NHRYHQVSTFSXRD-HMMYKYKNSA-N
• XLogP: 6.48
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	6.48
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-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278562) is methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-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=C(\C)c3ccccc3C)ccc2O1.

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

The InChIKey is NHRYHQVSTFSXRD-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H28F3NO5S/c1-19-7-4-5-10-25(19)20(2)15-21-11-13-27-26(16-21)33(18-23(38-27)12-14-28(34)37-3)39(35,36)24-9-6-8-22(17-24)29(30,31)32/h4-11,13,15-17,23H,12,14,18H2,1-3H3/b20-15+.

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

methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 559.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(E)-2-(2-methylphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).