1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene

C28H39FO — CID 139820373

IUPAC1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene
SMILESCCCCCC[C@H](C)Oc1cc(F)cc(-c2ccc(C3CCC(CC)CC3)cc2)c1
InChIInChI=1S/C28H39FO/c1-4-6-7-8-9-21(3)30-28-19-26(18-27(29)20-28)25-16-14-24(15-17-25)23-12-10-22(5-2)11-13-23/h14-23H,4-13H2,1-3H3/t21-,22?,23?/m0/s1
InChIKeyKQVUTKXJFOSZRG-UVKLAMSESA-N
MW410.62 g/mol
LogP8.91
Rot. Bonds10

About 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene

1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene (PubChem CID 139820373) has the molecular formula C28H39FO and a molecular weight of 410.62 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene
PubChem CID139820373
Molecular FormulaC28H39FO
Molecular Weight410.62 g/mol
Exact Mass410.30
IUPAC Name1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene
SMILESCCCCCC[C@H](C)Oc1cc(F)cc(-c2ccc(C3CCC(CC)CC3)cc2)c1
InChIInChI=1S/C28H39FO/c1-4-6-7-8-9-21(3)30-28-19-26(18-27(29)20-28)25-16-14-24(15-17-25)23-12-10-22(5-2)11-13-23/h14-23H,4-13H2,1-3H3/t21-,22?,23?/m0/s1
InChIKeyKQVUTKXJFOSZRG-UVKLAMSESA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
CID 20750952
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
4-[4-(3,5-difluoro-4-nonan-2-yloxyphenyl)phenyl]-1-(4-fluoropentyl)silinane
CID 173311068
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene (CID 139820373) is 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene is CCCCCC[C@H](C)Oc1cc(F)cc(-c2ccc(C3CCC(CC)CC3)cc2)c1.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene?
The InChIKey is KQVUTKXJFOSZRG-UVKLAMSESA-N. The full InChI is InChI=1S/C28H39FO/c1-4-6-7-8-9-21(3)30-28-19-26(18-27(29)20-28)25-16-14-24(15-17-25)23-12-10-22(5-2)11-13-23/h14-23H,4-13H2,1-3H3/t21-,22?,23?/m0/s1.
What are the key properties of 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene?
1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene has a molecular weight of 410.62 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene is sourced from PubChem (CID 139820373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).