(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate

C24H32N2O3 — CID 558255

IUPAC(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)c(C#N)c1C#N
InChIInChI=1S/C24H32N2O3/c1-3-5-7-15-28-22-13-14-23(21(17-26)20(22)16-25)29-24(27)19-11-9-18(10-12-19)8-6-4-2/h13-14,18-19H,3-12,15H2,1-2H3
InChIKeyPGEGFUGXXXMXOM-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.90
Rot. Bonds10

About (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate

(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 558255) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID558255
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)c(C#N)c1C#N
InChIInChI=1S/C24H32N2O3/c1-3-5-7-15-28-22-13-14-23(21(17-26)20(22)16-25)29-24(27)19-11-9-18(10-12-19)8-6-4-2/h13-14,18-19H,3-12,15H2,1-2H3
InChIKeyPGEGFUGXXXMXOM-UHFFFAOYSA-N
XLogP5.90
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.90
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'}

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Related Compounds

(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 56624496
[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
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate (CID 558255) is (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate is CCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)c(C#N)c1C#N.
What is the InChIKey of (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is PGEGFUGXXXMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-5-7-15-28-22-13-14-23(21(17-26)20(22)16-25)29-24(27)19-11-9-18(10-12-19)8-6-4-2/h13-14,18-19H,3-12,15H2,1-2H3.
What are the key properties of (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate?
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).