1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid

C29H37NO2 — CID 70356122

IUPAC1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(C3C(CC)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H37NO2/c1-3-5-6-7-8-10-22-12-14-24(15-13-22)25-16-18-26(19-17-25)27-23(4-2)11-9-20-29(27,21-30)28(31)32/h12-19,23,27H,3-11,20H2,1-2H3,(H,31,32)
InChIKeyIGZXWZBWDXYDDP-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.75
Rot. Bonds10

About 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid

1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 70356122) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID70356122
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(C3C(CC)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H37NO2/c1-3-5-6-7-8-10-22-12-14-24(15-13-22)25-16-18-26(19-17-25)27-23(4-2)11-9-20-29(27,21-30)28(31)32/h12-19,23,27H,3-11,20H2,1-2H3,(H,31,32)
InChIKeyIGZXWZBWDXYDDP-UHFFFAOYSA-N
XLogP7.75
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356298
3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 154488974
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
CID 70406932
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-(4-dodecylphenyl)benzoic acid
CID 3092136

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid (CID 70356122) is 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid is CCCCCCCc1ccc(-c2ccc(C3C(CC)CCCC3(C#N)C(=O)O)cc2)cc1.
What is the InChIKey of 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is IGZXWZBWDXYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2/c1-3-5-6-7-8-10-22-12-14-24(15-13-22)25-16-18-26(19-17-25)27-23(4-2)11-9-20-29(27,21-30)28(31)32/h12-19,23,27H,3-11,20H2,1-2H3,(H,31,32).
What are the key properties of 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid?
1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 431.62 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70356122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).