(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C30H42N2O3 — CID 3971090

IUPAC(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N
InChIInChI=1S/C30H42N2O3/c1-3-5-6-7-19-34-28-17-18-29(27(21-32)26(28)20-31)35-30(33)25-15-13-24(14-16-25)23-11-9-22(8-4-2)10-12-23/h17-18,22-25H,3-16,19H2,1-2H3
InChIKeyRZNRPMQBFHPJLH-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.71
Rot. Bonds11

About (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 3971090) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID3971090
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N
InChIInChI=1S/C30H42N2O3/c1-3-5-6-7-19-34-28-17-18-29(27(21-32)26(28)20-31)35-30(33)25-15-13-24(14-16-25)23-11-9-22(8-4-2)10-12-23/h17-18,22-25H,3-16,19H2,1-2H3
InChIKeyRZNRPMQBFHPJLH-UHFFFAOYSA-N
XLogP7.71
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 56624496
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
CID 19738927
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54020585

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 3971090) is (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N.
What is the InChIKey of (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is RZNRPMQBFHPJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-3-5-6-7-19-34-28-17-18-29(27(21-32)26(28)20-31)35-30(33)25-15-13-24(14-16-25)23-11-9-22(8-4-2)10-12-23/h17-18,22-25H,3-16,19H2,1-2H3.
What are the key properties of (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 478.68 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3971090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).