(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate

C23H28FNO2 — CID 54313281

IUPAC(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CCC=CC=C(F)C#N)CC2)cc1
InChIInChI=1S/C23H28FNO2/c1-2-6-18-11-15-22(16-12-18)27-23(26)20-13-9-19(10-14-20)7-4-3-5-8-21(24)17-25/h3,5,8,11-12,15-16,19-20H,2,4,6-7,9-10,13-14H2,1H3
InChIKeySMJQCNWTJXAUOU-UHFFFAOYSA-N
MW369.48 g/mol
LogP6.06
Rot. Bonds8

About (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate

(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate (PubChem CID 54313281) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
PubChem CID54313281
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CCC=CC=C(F)C#N)CC2)cc1
InChIInChI=1S/C23H28FNO2/c1-2-6-18-11-15-22(16-12-18)27-23(26)20-13-9-19(10-14-20)7-4-3-5-8-21(24)17-25/h3,5,8,11-12,15-16,19-20H,2,4,6-7,9-10,13-14H2,1H3
InChIKeySMJQCNWTJXAUOU-UHFFFAOYSA-N
XLogP6.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 118594091
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
CID 54505657
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate (CID 54313281) is (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate is CCCc1ccc(OC(=O)C2CCC(CCC=CC=C(F)C#N)CC2)cc1.
What is the InChIKey of (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The InChIKey is SMJQCNWTJXAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-2-6-18-11-15-22(16-12-18)27-23(26)20-13-9-19(10-14-20)7-4-3-5-8-21(24)17-25/h3,5,8,11-12,15-16,19-20H,2,4,6-7,9-10,13-14H2,1H3.
What are the key properties of (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate?
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).