methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate

C23H22F3NO7 — CID 155681598

About methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate

methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate (PubChem CID 155681598) has the molecular formula C23H22F3NO7 and a molecular weight of 481.42 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
• PubChem CID: 155681598
• Molecular Formula: C23H22F3NO7
• Molecular Weight: 481.42 g/mol
• Exact Mass: 481.13
• IUPAC Name: methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
• SMILES: COC(=O)c1c(/C=C/c2cc3c(cc2CCNC(=O)C(F)(F)F)OCO3)ccc(OC)c1OC
• InChI: InChI=1S/C23H22F3NO7/c1-30-16-7-6-13(19(20(16)31-2)21(28)32-3)4-5-14-10-17-18(34-12-33-17)11-15(14)8-9-27-22(29)23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,29)/b5-4+
• InChIKey: ZLDDFIBUTHNKDH-SNAWJCMRSA-N
• XLogP: 3.61
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	3.61
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 methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate?

The IUPAC name of methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate (CID 155681598) is methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate.

What is the SMILES notation for methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate?

The canonical SMILES for methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate is COC(=O)c1c(/C=C/c2cc3c(cc2CCNC(=O)C(F)(F)F)OCO3)ccc(OC)c1OC.

What is the InChIKey of methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate?

The InChIKey is ZLDDFIBUTHNKDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H22F3NO7/c1-30-16-7-6-13(19(20(16)31-2)21(28)32-3)4-5-14-10-17-18(34-12-33-17)11-15(14)8-9-27-22(29)23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,29)/b5-4+.

What are the key properties of methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate?

methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate has a molecular weight of 481.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate is sourced from PubChem (CID 155681598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).