1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene

C27H38O — CID 20539339

IUPAC1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C27H38O/c1-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(28-2)21-19-26/h14-23H,3-13H2,1-2H3
InChIKeyXCIDEKXKKMFKQS-UHFFFAOYSA-N
MW378.60 g/mol
LogP8.39
Rot. Bonds10

About 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene

1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene (PubChem CID 20539339) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
PubChem CID20539339
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C27H38O/c1-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(28-2)21-19-26/h14-23H,3-13H2,1-2H3
InChIKeyXCIDEKXKKMFKQS-UHFFFAOYSA-N
XLogP8.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 58.39
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-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene (CID 20539339) is 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The InChIKey is XCIDEKXKKMFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-3-4-5-6-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-20-27(28-2)21-19-26/h14-23H,3-13H2,1-2H3.
What are the key properties of 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene?
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene has a molecular weight of 378.60 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).