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

C26H31NO8 — CID 155681617

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

methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate (PubChem CID 155681617) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
• PubChem CID: 155681617
• Molecular Formula: C26H31NO8
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.20
• IUPAC Name: methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
• SMILES: COC(=O)c1c(/C=C/c2cc3c(cc2CCNC(=O)OC(C)(C)C)OCO3)ccc(OC)c1OC
• InChI: InChI=1S/C26H31NO8/c1-26(2,3)35-25(29)27-12-11-18-14-21-20(33-15-34-21)13-17(18)8-7-16-9-10-19(30-4)23(31-5)22(16)24(28)32-6/h7-10,13-14H,11-12,15H2,1-6H3,(H,27,29)/b8-7+
• InChIKey: ZNIWYYKKGWOVMK-BQYQJAHWSA-N
• XLogP: 4.46
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate?

The IUPAC name of methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate (CID 155681617) is methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate.

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

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

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

The InChIKey is ZNIWYYKKGWOVMK-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H31NO8/c1-26(2,3)35-25(29)27-12-11-18-14-21-20(33-15-34-21)13-17(18)8-7-16-9-10-19(30-4)23(31-5)22(16)24(28)32-6/h7-10,13-14H,11-12,15H2,1-6H3,(H,27,29)/b8-7+.

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

methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate has a molecular weight of 485.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate is sourced from PubChem (CID 155681617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).