(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate

C25H37FO4 — CID 118594091

IUPAC(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CCC3OCC(F)(CCC)CO3)CC2)cc1
InChIInChI=1S/C25H37FO4/c1-3-5-19-8-13-22(14-9-19)30-24(27)21-11-6-20(7-12-21)10-15-23-28-17-25(26,16-4-2)18-29-23/h8-9,13-14,20-21,23H,3-7,10-12,15-18H2,1-2H3
InChIKeyREXHHXJEXFNKML-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.01
Rot. Bonds9

About (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate

(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate (PubChem CID 118594091) has the molecular formula C25H37FO4 and a molecular weight of 420.57 g/mol. Its IUPAC name is (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
PubChem CID118594091
Molecular FormulaC25H37FO4
Molecular Weight420.57 g/mol
Exact Mass420.27
IUPAC Name(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(CCC3OCC(F)(CCC)CO3)CC2)cc1
InChIInChI=1S/C25H37FO4/c1-3-5-19-8-13-22(14-9-19)30-24(27)21-11-6-20(7-12-21)10-15-23-28-17-25(26,16-4-2)18-29-23/h8-9,13-14,20-21,23H,3-7,10-12,15-18H2,1-2H3
InChIKeyREXHHXJEXFNKML-UHFFFAOYSA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(3,3,4,4,5,5,5-heptafluoropentyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 18650567
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate (CID 118594091) is (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate is CCCc1ccc(OC(=O)C2CCC(CCC3OCC(F)(CCC)CO3)CC2)cc1.
What is the InChIKey of (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is REXHHXJEXFNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FO4/c1-3-5-19-8-13-22(14-9-19)30-24(27)21-11-6-20(7-12-21)10-15-23-28-17-25(26,16-4-2)18-29-23/h8-9,13-14,20-21,23H,3-7,10-12,15-18H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate?
(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 420.57 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118594091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).