[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate

C35H49NO3 — CID 139769415

IUPAC[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3(CCCC(C#N)CCC)CCCCC3)cc2)cc1
InChIInChI=1S/C35H49NO3/c1-3-5-6-7-8-12-27-38-32-20-16-30(17-21-32)31-18-22-33(23-19-31)39-34(37)35(24-10-9-11-25-35)26-13-15-29(28-36)14-4-2/h16-23,29H,3-15,24-27H2,1-2H3
InChIKeyGLKDEAOCCFLPAB-UHFFFAOYSA-N
MW531.78 g/mol
LogP10.06
Rot. Bonds17

About [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate

[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate (PubChem CID 139769415) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate
PubChem CID139769415
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3(CCCC(C#N)CCC)CCCCC3)cc2)cc1
InChIInChI=1S/C35H49NO3/c1-3-5-6-7-8-12-27-38-32-20-16-30(17-21-32)31-18-22-33(23-19-31)39-34(37)35(24-10-9-11-25-35)26-13-15-29(28-36)14-4-2/h16-23,29H,3-15,24-27H2,1-2H3
InChIKeyGLKDEAOCCFLPAB-UHFFFAOYSA-N
XLogP10.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
2-[3-(4-phenylphenoxy)propyl]nonanenitrile
CID 67732048
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
CID 57027511
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate (CID 139769415) is [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C3(CCCC(C#N)CCC)CCCCC3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate?
The InChIKey is GLKDEAOCCFLPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO3/c1-3-5-6-7-8-12-27-38-32-20-16-30(17-21-32)31-18-22-33(23-19-31)39-34(37)35(24-10-9-11-25-35)26-13-15-29(28-36)14-4-2/h16-23,29H,3-15,24-27H2,1-2H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate?
[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate has a molecular weight of 531.78 g/mol, XLogP of 10.06, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139769415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).