(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

C29H35NO2 — CID 70522820

IUPAC(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C29H35NO2/c1-2-4-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(31)32-28-6-3-5-22(19-28)20-30/h3,5-6,15-19,21,23-25H,2,4,7-14H2,1H3
InChIKeyXSNOYLULLIDBDQ-UHFFFAOYSA-N
MW429.60 g/mol
LogP7.66
Rot. Bonds6

About (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 70522820) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID70522820
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C29H35NO2/c1-2-4-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(31)32-28-6-3-5-22(19-28)20-30/h3,5-6,15-19,21,23-25H,2,4,7-14H2,1H3
InChIKeyXSNOYLULLIDBDQ-UHFFFAOYSA-N
XLogP7.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 70522820) is (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cccc(C#N)c4)cc3)CC2)CC1.
What is the InChIKey of (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is XSNOYLULLIDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-2-4-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29(31)32-28-6-3-5-22(19-28)20-30/h3,5-6,15-19,21,23-25H,2,4,7-14H2,1H3.
What are the key properties of (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 429.60 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 70522820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).