[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate

C26H31FO2 — CID 67586236

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(/C=C(/F)CC)cc3)cc2)CC1
InChIInChI=1S/C26H31FO2/c1-3-5-19-6-10-21(11-7-19)22-14-16-25(17-15-22)29-26(28)23-12-8-20(9-13-23)18-24(27)4-2/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b24-18+
InChIKeyZSUWTQYOLBMVRB-HKOYGPOVSA-N
MW394.53 g/mol
LogP7.70
Rot. Bonds7

About [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate

[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate (PubChem CID 67586236) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
PubChem CID67586236
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(/C=C(/F)CC)cc3)cc2)CC1
InChIInChI=1S/C26H31FO2/c1-3-5-19-6-10-21(11-7-19)22-14-16-25(17-15-22)29-26(28)23-12-8-20(9-13-23)18-24(27)4-2/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b24-18+
InChIKeyZSUWTQYOLBMVRB-HKOYGPOVSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate with MolForge

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856283
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate (CID 67586236) is [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate is CCCC1CCC(c2ccc(OC(=O)c3ccc(/C=C(/F)CC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate?
The InChIKey is ZSUWTQYOLBMVRB-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H31FO2/c1-3-5-19-6-10-21(11-7-19)22-14-16-25(17-15-22)29-26(28)23-12-8-20(9-13-23)18-24(27)4-2/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b24-18+.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate has a molecular weight of 394.53 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate is sourced from PubChem (CID 67586236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).