diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate

C40H54O8 — CID 22146246

IUPACdiethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCC(C)C)c(OCC(C)C)c2)c(C(=O)OCC)cc1-c1ccc(OCC(C)C)c(OCC(C)C)c1
InChIInChI=1S/C40H54O8/c1-11-43-39(41)33-19-32(30-14-16-36(46-22-26(5)6)38(18-30)48-24-28(9)10)34(40(42)44-12-2)20-31(33)29-13-15-35(45-21-25(3)4)37(17-29)47-23-27(7)8/h13-20,25-28H,11-12,21-24H2,1-10H3
InChIKeyBKMLFDFRZBRURP-UHFFFAOYSA-N
MW662.86 g/mol
LogP9.51
Rot. Bonds18

About diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate

diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate (PubChem CID 22146246) has the molecular formula C40H54O8 and a molecular weight of 662.86 g/mol. Its IUPAC name is diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
PubChem CID22146246
Molecular FormulaC40H54O8
Molecular Weight662.86 g/mol
Exact Mass662.38
IUPAC Namediethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCC(C)C)c(OCC(C)C)c2)c(C(=O)OCC)cc1-c1ccc(OCC(C)C)c(OCC(C)C)c1
InChIInChI=1S/C40H54O8/c1-11-43-39(41)33-19-32(30-14-16-36(46-22-26(5)6)38(18-30)48-24-28(9)10)34(40(42)44-12-2)20-31(33)29-13-15-35(45-21-25(3)4)37(17-29)47-23-27(7)8/h13-20,25-28H,11-12,21-24H2,1-10H3
InChIKeyBKMLFDFRZBRURP-UHFFFAOYSA-N
XLogP9.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate (CID 22146246) is diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc(OCC(C)C)c(OCC(C)C)c2)c(C(=O)OCC)cc1-c1ccc(OCC(C)C)c(OCC(C)C)c1.
What is the InChIKey of diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate?
The InChIKey is BKMLFDFRZBRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O8/c1-11-43-39(41)33-19-32(30-14-16-36(46-22-26(5)6)38(18-30)48-24-28(9)10)34(40(42)44-12-2)20-31(33)29-13-15-35(45-21-25(3)4)37(17-29)47-23-27(7)8/h13-20,25-28H,11-12,21-24H2,1-10H3.
What are the key properties of diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate?
diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate has a molecular weight of 662.86 g/mol, XLogP of 9.51, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 22146246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).