2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate

C41H62N4O13 — CID 91234305

IUPAC2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC3CCCCC3)n2C)cc1
InChIInChI=1S/C41H62N4O13/c1-44-37-39(45(41(48)43-40(37)47)32-34-6-4-3-5-7-34)42-38(44)35-11-8-33(9-12-35)10-13-36(46)58-31-30-57-29-28-56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-2/h8-13,34H,3-7,14-32H2,1-2H3,(H,43,47,48)
InChIKeyDEFHCCPBAGRRMX-UHFFFAOYSA-N
MW818.96 g/mol
LogP3.01
Rot. Bonds32

About 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate (PubChem CID 91234305) has the molecular formula C41H62N4O13 and a molecular weight of 818.96 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
PubChem CID91234305
Molecular FormulaC41H62N4O13
Molecular Weight818.96 g/mol
Exact Mass818.43
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC3CCCCC3)n2C)cc1
InChIInChI=1S/C41H62N4O13/c1-44-37-39(45(41(48)43-40(37)47)32-34-6-4-3-5-7-34)42-38(44)35-11-8-33(9-12-35)10-13-36(46)58-31-30-57-29-28-56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-2/h8-13,34H,3-7,14-32H2,1-2H3,(H,43,47,48)
InChIKeyDEFHCCPBAGRRMX-UHFFFAOYSA-N
XLogP3.01
TPSA182.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate (CID 91234305) is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC3CCCCC3)n2C)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
The InChIKey is DEFHCCPBAGRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N4O13/c1-44-37-39(45(41(48)43-40(37)47)32-34-6-4-3-5-7-34)42-38(44)35-11-8-33(9-12-35)10-13-36(46)58-31-30-57-29-28-56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-2/h8-13,34H,3-7,14-32H2,1-2H3,(H,43,47,48).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate has a molecular weight of 818.96 g/mol, XLogP of 3.01, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 91234305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).