1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene

C27H38O — CID 173349748

IUPAC1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H38O/c1-2-3-4-5-9-22-28-27-20-18-26(19-21-27)25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h14-21,23H,2-13,22H2,1H3
InChIKeyVYECALFXXBVXCD-UHFFFAOYSA-N
MW378.60 g/mol
LogP8.22
Rot. Bonds11

About 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene

1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene (PubChem CID 173349748) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
PubChem CID173349748
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H38O/c1-2-3-4-5-9-22-28-27-20-18-26(19-21-27)25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h14-21,23H,2-13,22H2,1H3
InChIKeyVYECALFXXBVXCD-UHFFFAOYSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 58.22
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-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 57027738
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene?
The IUPAC name of 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene (CID 173349748) is 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene.
What is the SMILES notation for 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene?
The canonical SMILES for 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene is CCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene?
The InChIKey is VYECALFXXBVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-2-3-4-5-9-22-28-27-20-18-26(19-21-27)25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h14-21,23H,2-13,22H2,1H3.
What are the key properties of 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene?
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene has a molecular weight of 378.60 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene is sourced from PubChem (CID 173349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).