bis(4-butylphenyl) benzene-1,4-dicarboxylate

C28H30O4 — CID 624550

IUPACbis(4-butylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2/h9-20H,3-8H2,1-2H3
InChIKeyDLCFGVGCDWPPHD-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.81
Rot. Bonds10

About bis(4-butylphenyl) benzene-1,4-dicarboxylate

bis(4-butylphenyl) benzene-1,4-dicarboxylate (PubChem CID 624550) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is bis(4-butylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-butylphenyl) benzene-1,4-dicarboxylate
PubChem CID624550
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namebis(4-butylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2/h9-20H,3-8H2,1-2H3
InChIKeyDLCFGVGCDWPPHD-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.81
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

[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
CID 19972182
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of bis(4-butylphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-butylphenyl) benzene-1,4-dicarboxylate (CID 624550) is bis(4-butylphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-butylphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-butylphenyl) benzene-1,4-dicarboxylate is CCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of bis(4-butylphenyl) benzene-1,4-dicarboxylate?
The InChIKey is DLCFGVGCDWPPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2/h9-20H,3-8H2,1-2H3.
What are the key properties of bis(4-butylphenyl) benzene-1,4-dicarboxylate?
bis(4-butylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 624550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).