bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate

C46H56O4 — CID 54490440

IUPACbis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3-c3ccc(CCC)cc3)CC2)c(-c2ccc(CCC)cc2)c1
InChIInChI=1S/C46H56O4/c1-5-9-13-35-19-29-43(41(31-35)37-21-15-33(11-7-3)16-22-37)49-45(47)39-25-27-40(28-26-39)46(48)50-44-30-20-36(14-10-6-2)32-42(44)38-23-17-34(12-8-4)18-24-38/h15-24,29-32,39-40H,5-14,25-28H2,1-4H3
InChIKeyXVIOCPWZJFVNNL-UHFFFAOYSA-N
MW672.95 g/mol
LogP11.93
Rot. Bonds16

About bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 54490440) has the molecular formula C46H56O4 and a molecular weight of 672.95 g/mol. Its IUPAC name is bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID54490440
Molecular FormulaC46H56O4
Molecular Weight672.95 g/mol
Exact Mass672.42
IUPAC Namebis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3-c3ccc(CCC)cc3)CC2)c(-c2ccc(CCC)cc2)c1
InChIInChI=1S/C46H56O4/c1-5-9-13-35-19-29-43(41(31-35)37-21-15-33(11-7-3)16-22-37)49-45(47)39-25-27-40(28-26-39)46(48)50-44-30-20-36(14-10-6-2)32-42(44)38-23-17-34(12-8-4)18-24-38/h15-24,29-32,39-40H,5-14,25-28H2,1-4H3
InChIKeyXVIOCPWZJFVNNL-UHFFFAOYSA-N
XLogP11.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 511.93
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

(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54459688
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080

Frequently Asked Questions

What is the IUPAC name of bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 54490440) is bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate is CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3-c3ccc(CCC)cc3)CC2)c(-c2ccc(CCC)cc2)c1.
What is the InChIKey of bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is XVIOCPWZJFVNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O4/c1-5-9-13-35-19-29-43(41(31-35)37-21-15-33(11-7-3)16-22-37)49-45(47)39-25-27-40(28-26-39)46(48)50-44-30-20-36(14-10-6-2)32-42(44)38-23-17-34(12-8-4)18-24-38/h15-24,29-32,39-40H,5-14,25-28H2,1-4H3.
What are the key properties of bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 672.95 g/mol, XLogP of 11.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 54490440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).