9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate

C34H45NO2 — CID 67898141

IUPAC9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCC)cc3)cc2)C1
InChIInChI=1S/C34H45NO2/c1-3-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)32-14-12-24-34(26-32,27-35)23-10-8-6-5-7-9-11-25-37-33(36)4-2/h4,15-22,32H,2-3,5-14,23-26H2,1H3
InChIKeyVXHINBFQSMTVLP-UHFFFAOYSA-N
MW499.74 g/mol
LogP9.32
Rot. Bonds15

About 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate

9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate (PubChem CID 67898141) has the molecular formula C34H45NO2 and a molecular weight of 499.74 g/mol. Its IUPAC name is 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate.

Molecular Properties

Compound Name9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
PubChem CID67898141
Molecular FormulaC34H45NO2
Molecular Weight499.74 g/mol
Exact Mass499.35
IUPAC Name9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCC)cc3)cc2)C1
InChIInChI=1S/C34H45NO2/c1-3-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)32-14-12-24-34(26-32,27-35)23-10-8-6-5-7-9-11-25-37-33(36)4-2/h4,15-22,32H,2-3,5-14,23-26H2,1H3
InChIKeyVXHINBFQSMTVLP-UHFFFAOYSA-N
XLogP9.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
CID 67898507
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297

Frequently Asked Questions

What is the IUPAC name of 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate?
The IUPAC name of 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate (CID 67898141) is 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate.
What is the SMILES notation for 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate?
The canonical SMILES for 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate is C=CC(=O)OCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCC)cc3)cc2)C1.
What is the InChIKey of 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate?
The InChIKey is VXHINBFQSMTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO2/c1-3-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)32-14-12-24-34(26-32,27-35)23-10-8-6-5-7-9-11-25-37-33(36)4-2/h4,15-22,32H,2-3,5-14,23-26H2,1H3.
What are the key properties of 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate?
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate has a molecular weight of 499.74 g/mol, XLogP of 9.32, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate is sourced from PubChem (CID 67898141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).