[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate

C27H33NO2 — CID 6455447

IUPAC[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-14-25(15-9-21)27(29)30-26-18-16-24(17-19-26)23-12-10-22(20-28)11-13-23/h10-13,16-19,21,25H,2-9,14-15H2,1H3
InChIKeyHQGOHJOGBIKKSK-UHFFFAOYSA-N
MW403.57 g/mol
LogP7.30
Rot. Bonds9

About [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate

[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate (PubChem CID 6455447) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate
PubChem CID6455447
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-14-25(15-9-21)27(29)30-26-18-16-24(17-19-26)23-12-10-22(20-28)11-13-23/h10-13,16-19,21,25H,2-9,14-15H2,1H3
InChIKeyHQGOHJOGBIKKSK-UHFFFAOYSA-N
XLogP7.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.30
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate (CID 6455447) is [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate is CCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate?
The InChIKey is HQGOHJOGBIKKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-14-25(15-9-21)27(29)30-26-18-16-24(17-19-26)23-12-10-22(20-28)11-13-23/h10-13,16-19,21,25H,2-9,14-15H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate?
[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 6455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).