2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate

C30H41NO12 — CID 11614177

IUPAC2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C/C(=O)OCCOCCNCCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H41NO12/c1-34-23-17-21(18-24(35-2)28(23)38-5)7-8-27(32)42-15-13-40-11-9-31-10-12-41-14-16-43-30(33)22-19-25(36-3)29(39-6)26(20-22)37-4/h7-8,17-20,31H,9-16H2,1-6H3/b8-7+
InChIKeyFGMOXEXEGPUTDD-BQYQJAHWSA-N
MW607.65 g/mol
LogP2.77
Rot. Bonds21

About 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate

2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 11614177) has the molecular formula C30H41NO12 and a molecular weight of 607.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
PubChem CID11614177
Molecular FormulaC30H41NO12
Molecular Weight607.65 g/mol
Exact Mass607.26
IUPAC Name2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C/C(=O)OCCOCCNCCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H41NO12/c1-34-23-17-21(18-24(35-2)28(23)38-5)7-8-27(32)42-15-13-40-11-9-31-10-12-41-14-16-43-30(33)22-19-25(36-3)29(39-6)26(20-22)37-4/h7-8,17-20,31H,9-16H2,1-6H3/b8-7+
InChIKeyFGMOXEXEGPUTDD-BQYQJAHWSA-N
XLogP2.77
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate (CID 11614177) is 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)OCCOCCNCCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is FGMOXEXEGPUTDD-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H41NO12/c1-34-23-17-21(18-24(35-2)28(23)38-5)7-8-27(32)42-15-13-40-11-9-31-10-12-41-14-16-43-30(33)22-19-25(36-3)29(39-6)26(20-22)37-4/h7-8,17-20,31H,9-16H2,1-6H3/b8-7+.
What are the key properties of 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate?
2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 607.65 g/mol, XLogP of 2.77, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 11614177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).