2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate

C35H49NO14 — CID 11664816

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 11664816) has the molecular formula C35H49NO14 and a molecular weight of 707.77 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
• PubChem CID: 11664816
• Molecular Formula: C35H49NO14
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.32
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)OCCOCCN(CCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)OC(C)(C)C)cc(OC)c1OC
• InChI: InChI=1S/C35H49NO14/c1-35(2,3)50-34(39)36(13-15-47-17-19-49-33(38)25-22-28(42-6)32(45-9)29(23-25)43-7)12-14-46-16-18-48-30(37)11-10-24-20-26(40-4)31(44-8)27(21-24)41-5/h10-11,20-23H,12-19H2,1-9H3/b11-10+
• InChIKey: FCYJNLWMWYDZPV-ZHACJKMWSA-N
• XLogP: 4.42
• TPSA: 155.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate (CID 11664816) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)OCCOCCN(CCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)OC(C)(C)C)cc(OC)c1OC.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?

The InChIKey is FCYJNLWMWYDZPV-ZHACJKMWSA-N. The full InChI is InChI=1S/C35H49NO14/c1-35(2,3)50-34(39)36(13-15-47-17-19-49-33(38)25-22-28(42-6)32(45-9)29(23-25)43-7)12-14-46-16-18-48-30(37)11-10-24-20-26(40-4)31(44-8)27(21-24)41-5/h10-11,20-23H,12-19H2,1-9H3/b11-10+.

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 707.77 g/mol, XLogP of 4.42, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethyl]amino]ethoxy]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 11664816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).