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

C29H28F3NO6S — CID 123333641

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

methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 123333641) has the molecular formula C29H28F3NO6S and a molecular weight of 575.61 g/mol. Its IUPAC name is methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 123333641
• Molecular Formula: C29H28F3NO6S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.16
• IUPAC Name: methyl 3-[6-[2-(2-methoxyphenyl)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)c3ccccc3OC)ccc2O1
• InChI: InChI=1S/C29H28F3NO6S/c1-19(24-9-4-5-10-26(24)37-2)15-20-11-13-27-25(16-20)33(18-22(39-27)12-14-28(34)38-3)40(35,36)23-8-6-7-21(17-23)29(30,31)32/h4-11,13,15-17,22H,12,14,18H2,1-3H3
• InChIKey: JZCXKUBQIFFZCM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
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 methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 123333641) is methyl 3-[6-[2-(2-methoxyphenyl)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-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[2-(2-methoxyphenyl)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)c3ccccc3OC)ccc2O1.

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

The InChIKey is JZCXKUBQIFFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO6S/c1-19(24-9-4-5-10-26(24)37-2)15-20-11-13-27-25(16-20)33(18-22(39-27)12-14-28(34)38-3)40(35,36)23-8-6-7-21(17-23)29(30,31)32/h4-11,13,15-17,22H,12,14,18H2,1-3H3.

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

methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 575.61 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[2-(2-methoxyphenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 123333641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).