3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

C28H37N — CID 19800769

IUPAC3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(-c2ccc(CCC3(C#N)CCCC(CC)C3)cc2)cc1
InChIInChI=1S/C28H37N/c1-3-5-6-8-24-10-14-26(15-11-24)27-16-12-25(13-17-27)18-20-28(22-29)19-7-9-23(4-2)21-28/h10-17,23H,3-9,18-21H2,1-2H3
InChIKeyGXLGUMMSHBPURH-UHFFFAOYSA-N
MW387.61 g/mol
LogP8.13
Rot. Bonds9

About 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 19800769) has the molecular formula C28H37N and a molecular weight of 387.61 g/mol. Its IUPAC name is 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID19800769
Molecular FormulaC28H37N
Molecular Weight387.61 g/mol
Exact Mass387.29
IUPAC Name3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(-c2ccc(CCC3(C#N)CCCC(CC)C3)cc2)cc1
InChIInChI=1S/C28H37N/c1-3-5-6-8-24-10-14-26(15-11-24)27-16-12-25(13-17-27)18-20-28(22-29)19-7-9-23(4-2)21-28/h10-17,23H,3-9,18-21H2,1-2H3
InChIKeyGXLGUMMSHBPURH-UHFFFAOYSA-N
XLogP8.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 58.13
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-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
3-ethyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carbonitrile
CID 103017320
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
CID 65403270
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (CID 19800769) is 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is CCCCCc1ccc(-c2ccc(CCC3(C#N)CCCC(CC)C3)cc2)cc1.
What is the InChIKey of 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is GXLGUMMSHBPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N/c1-3-5-6-8-24-10-14-26(15-11-24)27-16-12-25(13-17-27)18-20-28(22-29)19-7-9-23(4-2)21-28/h10-17,23H,3-9,18-21H2,1-2H3.
What are the key properties of 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 387.61 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19800769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).