2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate

C42H48O16 — CID 11262903

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate
SMILESCOCCOCCOCCOCCOC(=O)c1cc(COc2c(C(C)=O)c(OC)c3ccoc3c2OC)ccc1COc1c(C(C)=O)c(OC)c2ccoc2c1OC
InChIInChI=1S/C42H48O16/c1-25(43)32-34(47-4)29-10-12-54-36(29)40(49-6)38(32)57-23-27-8-9-28(31(22-27)42(45)56-21-20-53-19-18-52-17-16-51-15-14-46-3)24-58-39-33(26(2)44)35(48-5)30-11-13-55-37(30)41(39)50-7/h8-13,22H,14-21,23-24H2,1-7H3
InChIKeyAPTKGVODCSQHSR-UHFFFAOYSA-N
MW808.83 g/mol
LogP6.63
Rot. Bonds25

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate (PubChem CID 11262903) has the molecular formula C42H48O16 and a molecular weight of 808.83 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate
PubChem CID11262903
Molecular FormulaC42H48O16
Molecular Weight808.83 g/mol
Exact Mass808.29
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate
SMILESCOCCOCCOCCOCCOC(=O)c1cc(COc2c(C(C)=O)c(OC)c3ccoc3c2OC)ccc1COc1c(C(C)=O)c(OC)c2ccoc2c1OC
InChIInChI=1S/C42H48O16/c1-25(43)32-34(47-4)29-10-12-54-36(29)40(49-6)38(32)57-23-27-8-9-28(31(22-27)42(45)56-21-20-53-19-18-52-17-16-51-15-14-46-3)24-58-39-33(26(2)44)35(48-5)30-11-13-55-37(30)41(39)50-7/h8-13,22H,14-21,23-24H2,1-7H3
InChIKeyAPTKGVODCSQHSR-UHFFFAOYSA-N
XLogP6.63
TPSA179.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.83
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate (CID 11262903) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate is COCCOCCOCCOCCOC(=O)c1cc(COc2c(C(C)=O)c(OC)c3ccoc3c2OC)ccc1COc1c(C(C)=O)c(OC)c2ccoc2c1OC.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The InChIKey is APTKGVODCSQHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O16/c1-25(43)32-34(47-4)29-10-12-54-36(29)40(49-6)38(32)57-23-27-8-9-28(31(22-27)42(45)56-21-20-53-19-18-52-17-16-51-15-14-46-3)24-58-39-33(26(2)44)35(48-5)30-11-13-55-37(30)41(39)50-7/h8-13,22H,14-21,23-24H2,1-7H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate has a molecular weight of 808.83 g/mol, XLogP of 6.63, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoate is sourced from PubChem (CID 11262903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).