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

C40H44O14 — CID 10129573

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate
SMILESCOCCOCCOCCOCCOC(=O)c1cc(COc2cc3occc3c(OC)c2C(C)=O)ccc1COc1cc2occc2c(OC)c1C(C)=O
InChIInChI=1S/C40H44O14/c1-25(41)36-34(21-32-29(8-10-50-32)38(36)45-4)53-23-27-6-7-28(24-54-35-22-33-30(9-11-51-33)39(46-5)37(35)26(2)42)31(20-27)40(43)52-19-18-49-17-16-48-15-14-47-13-12-44-3/h6-11,20-22H,12-19,23-24H2,1-5H3
InChIKeySOSIEJVNMQWAAO-UHFFFAOYSA-N
MW748.78 g/mol
LogP6.61
Rot. Bonds23

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

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate (PubChem CID 10129573) has the molecular formula C40H44O14 and a molecular weight of 748.78 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate
PubChem CID10129573
Molecular FormulaC40H44O14
Molecular Weight748.78 g/mol
Exact Mass748.27
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate
SMILESCOCCOCCOCCOCCOC(=O)c1cc(COc2cc3occc3c(OC)c2C(C)=O)ccc1COc1cc2occc2c(OC)c1C(C)=O
InChIInChI=1S/C40H44O14/c1-25(41)36-34(21-32-29(8-10-50-32)38(36)45-4)53-23-27-6-7-28(24-54-35-22-33-30(9-11-51-33)39(46-5)37(35)26(2)42)31(20-27)40(43)52-19-18-49-17-16-48-15-14-47-13-12-44-3/h6-11,20-22H,12-19,23-24H2,1-5H3
InChIKeySOSIEJVNMQWAAO-UHFFFAOYSA-N
XLogP6.61
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Bergapten
CID 2355
Isoimperatorin
CID 68081
Isobergapten
CID 68082
Bergamottin
CID 5471349
Visnagin
CID 6716
Karanjin
CID 100633
Pongamol
CID 689051
Pap-1
CID 11302540
Coriandrin
CID 119586
5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
CID 62267
Psora-4
CID 6603977
Bergaptol geranyl ether
CID 7251175

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate (CID 10129573) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-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-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate is COCCOCCOCCOCCOC(=O)c1cc(COc2cc3occc3c(OC)c2C(C)=O)ccc1COc1cc2occc2c(OC)c1C(C)=O.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
The InChIKey is SOSIEJVNMQWAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O14/c1-25(41)36-34(21-32-29(8-10-50-32)38(36)45-4)53-23-27-6-7-28(24-54-35-22-33-30(9-11-51-33)39(46-5)37(35)26(2)42)31(20-27)40(43)52-19-18-49-17-16-48-15-14-47-13-12-44-3/h6-11,20-22H,12-19,23-24H2,1-5H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate has a molecular weight of 748.78 g/mol, XLogP of 6.61, 23 rotatable bonds, 0 hydrogen bond donors, and 14 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-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate is sourced from PubChem (CID 10129573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).