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

C29H40N2O3 — CID 14549103

IUPAC(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N
InChIInChI=1S/C29H40N2O3/c1-3-5-6-18-33-27-16-17-28(26(20-31)25(27)19-30)34-29(32)24-14-12-23(13-15-24)22-10-8-21(7-4-2)9-11-22/h16-17,21-24H,3-15,18H2,1-2H3
InChIKeyYTCFHGCNMAQSCO-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.32
Rot. Bonds10

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

(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 14549103) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID14549103
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N
InChIInChI=1S/C29H40N2O3/c1-3-5-6-18-33-27-16-17-28(26(20-31)25(27)19-30)34-29(32)24-14-12-23(13-15-24)22-10-8-21(7-4-2)9-11-22/h16-17,21-24H,3-15,18H2,1-2H3
InChIKeyYTCFHGCNMAQSCO-UHFFFAOYSA-N
XLogP7.32
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.32
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-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[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-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
CID 19738927
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
[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
(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-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 14549103) is (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCCOc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)c(C#N)c1C#N.
What is the InChIKey of (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is YTCFHGCNMAQSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-3-5-6-18-33-27-16-17-28(26(20-31)25(27)19-30)34-29(32)24-14-12-23(13-15-24)22-10-8-21(7-4-2)9-11-22/h16-17,21-24H,3-15,18H2,1-2H3.
What are the key properties of (2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 7.32, 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-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14549103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).