1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene

C20H29FO — CID 67864376

IUPAC1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCCCC1CCC(/C=C/COc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3/b7-5+
InChIKeyILLQPEMCABKTSG-FNORWQNLSA-N
MW304.45 g/mol
LogP6.15
Rot. Bonds8

About 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene

1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene (PubChem CID 67864376) has the molecular formula C20H29FO and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
PubChem CID67864376
Molecular FormulaC20H29FO
Molecular Weight304.45 g/mol
Exact Mass304.22
IUPAC Name1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCCCC1CCC(/C=C/COc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3/b7-5+
InChIKeyILLQPEMCABKTSG-FNORWQNLSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.45
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The IUPAC name of 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene (CID 67864376) is 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene.
What is the SMILES notation for 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The canonical SMILES for 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene is CCCCCC1CCC(/C=C/COc2ccc(F)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The InChIKey is ILLQPEMCABKTSG-FNORWQNLSA-N. The full InChI is InChI=1S/C20H29FO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3/b7-5+.
What are the key properties of 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene has a molecular weight of 304.45 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene is sourced from PubChem (CID 67864376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).