6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate

C41H40O8 — CID 21344702

IUPAC6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
SMILESCCc1ccc(OC(=O)CCCCC(=O)Oc2ccc(CC)cc2C2C(=O)Oc3ccc(CC)cc32)c(C2C(=O)Oc3ccc(C)cc32)c1
InChIInChI=1S/C41H40O8/c1-5-25-13-17-32(29(21-25)38-28-20-24(4)12-16-34(28)48-40(38)44)46-36(42)10-8-9-11-37(43)47-33-18-14-26(6-2)22-30(33)39-31-23-27(7-3)15-19-35(31)49-41(39)45/h12-23,38-39H,5-11H2,1-4H3
InChIKeyUITLDFIUNJJJJZ-UHFFFAOYSA-N
MW660.76 g/mol
LogP7.86
Rot. Bonds12

About 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate

6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate (PubChem CID 21344702) has the molecular formula C41H40O8 and a molecular weight of 660.76 g/mol. Its IUPAC name is 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate.

Molecular Properties

Compound Name6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
PubChem CID21344702
Molecular FormulaC41H40O8
Molecular Weight660.76 g/mol
Exact Mass660.27
IUPAC Name6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
SMILESCCc1ccc(OC(=O)CCCCC(=O)Oc2ccc(CC)cc2C2C(=O)Oc3ccc(CC)cc32)c(C2C(=O)Oc3ccc(C)cc32)c1
InChIInChI=1S/C41H40O8/c1-5-25-13-17-32(29(21-25)38-28-20-24(4)12-16-34(28)48-40(38)44)46-36(42)10-8-9-11-37(43)47-33-18-14-26(6-2)22-30(33)39-31-23-27(7-3)15-19-35(31)49-41(39)45/h12-23,38-39H,5-11H2,1-4H3
InChIKeyUITLDFIUNJJJJZ-UHFFFAOYSA-N
XLogP7.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate with MolForge

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Related Compounds

(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
CID 59137783
6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
CID 91711537

Frequently Asked Questions

What is the IUPAC name of 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate?
The IUPAC name of 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate (CID 21344702) is 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate.
What is the SMILES notation for 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate?
The canonical SMILES for 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate is CCc1ccc(OC(=O)CCCCC(=O)Oc2ccc(CC)cc2C2C(=O)Oc3ccc(CC)cc32)c(C2C(=O)Oc3ccc(C)cc32)c1.
What is the InChIKey of 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate?
The InChIKey is UITLDFIUNJJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O8/c1-5-25-13-17-32(29(21-25)38-28-20-24(4)12-16-34(28)48-40(38)44)46-36(42)10-8-9-11-37(43)47-33-18-14-26(6-2)22-30(33)39-31-23-27(7-3)15-19-35(31)49-41(39)45/h12-23,38-39H,5-11H2,1-4H3.
What are the key properties of 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate?
6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate has a molecular weight of 660.76 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate is sourced from PubChem (CID 21344702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).