1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene

C28H40O2 — CID 54111085

IUPAC1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
SMILESCCCCCC1CCC(c2ccc(COc3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C28H40O2/c1-3-5-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30-28-19-17-27(18-20-28)29-21-6-4-2/h11-12,15-20,23,25H,3-10,13-14,21-22H2,1-2H3
InChIKeyNHCYXOIMGVUVRR-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.30
Rot. Bonds12

About 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene

1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene (PubChem CID 54111085) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
PubChem CID54111085
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
SMILESCCCCCC1CCC(c2ccc(COc3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C28H40O2/c1-3-5-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30-28-19-17-27(18-20-28)29-21-6-4-2/h11-12,15-20,23,25H,3-10,13-14,21-22H2,1-2H3
InChIKeyNHCYXOIMGVUVRR-UHFFFAOYSA-N
XLogP8.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523413
pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
CID 173376017
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene?
The IUPAC name of 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene (CID 54111085) is 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene is CCCCCC1CCC(c2ccc(COc3ccc(OCCCC)cc3)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene?
The InChIKey is NHCYXOIMGVUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-5-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30-28-19-17-27(18-20-28)29-21-6-4-2/h11-12,15-20,23,25H,3-10,13-14,21-22H2,1-2H3.
What are the key properties of 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene?
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene has a molecular weight of 408.63 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene is sourced from PubChem (CID 54111085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).