4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile

C34H45NO2 — CID 70371383

IUPAC4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C34H45NO2/c1-3-5-6-7-23-37-32-17-14-28(15-18-32)26-9-11-27(12-10-26)29-19-21-34(25-35,22-20-29)31-16-13-30(8-4-2)33(36)24-31/h9-12,14-15,17-18,29-31H,3-8,13,16,19-24H2,1-2H3/t29?,30-,31-,34?/m1/s1
InChIKeySPSJDAVHPKLGSH-JHCAPHELSA-N
MW499.74 g/mol
LogP9.27
Rot. Bonds11

About 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile

4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 70371383) has the molecular formula C34H45NO2 and a molecular weight of 499.74 g/mol. Its IUPAC name is 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
PubChem CID70371383
Molecular FormulaC34H45NO2
Molecular Weight499.74 g/mol
Exact Mass499.35
IUPAC Name4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C34H45NO2/c1-3-5-6-7-23-37-32-17-14-28(15-18-32)26-9-11-27(12-10-26)29-19-21-34(25-35,22-20-29)31-16-13-30(8-4-2)33(36)24-31/h9-12,14-15,17-18,29-31H,3-8,13,16,19-24H2,1-2H3/t29?,30-,31-,34?/m1/s1
InChIKeySPSJDAVHPKLGSH-JHCAPHELSA-N
XLogP9.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18640270
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-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile (CID 70371383) is 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile is CCCCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is SPSJDAVHPKLGSH-JHCAPHELSA-N. The full InChI is InChI=1S/C34H45NO2/c1-3-5-6-7-23-37-32-17-14-28(15-18-32)26-9-11-27(12-10-26)29-19-21-34(25-35,22-20-29)31-16-13-30(8-4-2)33(36)24-31/h9-12,14-15,17-18,29-31H,3-8,13,16,19-24H2,1-2H3/t29?,30-,31-,34?/m1/s1.
What are the key properties of 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 499.74 g/mol, XLogP of 9.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70371383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).