bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate

C36H46O4 — CID 70631476

IUPACbis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3CCCC)cc2)c(CCCC)c1
InChIInChI=1S/C36H46O4/c1-5-9-13-27-17-23-33(31(25-27)15-11-7-3)39-35(37)29-19-21-30(22-20-29)36(38)40-34-24-18-28(14-10-6-2)26-32(34)16-12-8-4/h17-26H,5-16H2,1-4H3
InChIKeyYDMPHJSCBRPPFR-UHFFFAOYSA-N
MW542.76 g/mol
LogP9.50
Rot. Bonds16

About bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate

bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate (PubChem CID 70631476) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
PubChem CID70631476
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Namebis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3CCCC)cc2)c(CCCC)c1
InChIInChI=1S/C36H46O4/c1-5-9-13-27-17-23-33(31(25-27)15-11-7-3)39-35(37)29-19-21-30(22-20-29)36(38)40-34-24-18-28(14-10-6-2)26-32(34)16-12-8-4/h17-26H,5-16H2,1-4H3
InChIKeyYDMPHJSCBRPPFR-UHFFFAOYSA-N
XLogP9.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(2-butyl-4-methylphenyl) benzoate
CID 70578345
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate (CID 70631476) is bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate is CCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3CCCC)cc2)c(CCCC)c1.
What is the InChIKey of bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate?
The InChIKey is YDMPHJSCBRPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-5-9-13-27-17-23-33(31(25-27)15-11-7-3)39-35(37)29-19-21-30(22-20-29)36(38)40-34-24-18-28(14-10-6-2)26-32(34)16-12-8-4/h17-26H,5-16H2,1-4H3.
What are the key properties of bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate?
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 542.76 g/mol, XLogP of 9.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 70631476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).