(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate

C33H45NO2 — CID 70582338

IUPAC(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCCC)cc3C#N)CC2)cc1
InChIInChI=1S/C33H45NO2/c1-3-5-7-8-9-10-11-13-26-14-17-28(18-15-26)29-19-21-30(22-20-29)33(35)36-32-23-16-27(12-6-4-2)24-31(32)25-34/h14-18,23-24,29-30H,3-13,19-22H2,1-2H3
InChIKeyUEUMMYBJTPFMPL-UHFFFAOYSA-N
MW487.73 g/mol
LogP9.07
Rot. Bonds14

About (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate

(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate (PubChem CID 70582338) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
PubChem CID70582338
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCCC)cc3C#N)CC2)cc1
InChIInChI=1S/C33H45NO2/c1-3-5-7-8-9-10-11-13-26-14-17-28(18-15-26)29-19-21-30(22-20-29)33(35)36-32-23-16-27(12-6-4-2)24-31(32)25-34/h14-18,23-24,29-30H,3-13,19-22H2,1-2H3
InChIKeyUEUMMYBJTPFMPL-UHFFFAOYSA-N
XLogP9.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 70580393
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate (CID 70582338) is (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate is CCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCCC)cc3C#N)CC2)cc1.
What is the InChIKey of (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The InChIKey is UEUMMYBJTPFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-3-5-7-8-9-10-11-13-26-14-17-28(18-15-26)29-19-21-30(22-20-29)33(35)36-32-23-16-27(12-6-4-2)24-31(32)25-34/h14-18,23-24,29-30H,3-13,19-22H2,1-2H3.
What are the key properties of (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate has a molecular weight of 487.73 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).