5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate

C31H39NO2 — CID 67898507

IUPAC5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(C#N)CCCC(c2cccc(-c3ccc(CCCC)cc3)c2)C1
InChIInChI=1S/C31H39NO2/c1-3-5-11-25-15-17-26(18-16-25)27-12-9-13-28(22-27)29-14-10-20-31(23-29,24-32)19-7-6-8-21-34-30(33)4-2/h4,9,12-13,15-18,22,29H,2-3,5-8,10-11,14,19-21,23H2,1H3
InChIKeyFAEFTNQIRLZLOB-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.15
Rot. Bonds12

About 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate

5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate (PubChem CID 67898507) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
PubChem CID67898507
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(C#N)CCCC(c2cccc(-c3ccc(CCCC)cc3)c2)C1
InChIInChI=1S/C31H39NO2/c1-3-5-11-25-15-17-26(18-16-25)27-12-9-13-28(22-27)29-14-10-20-31(23-29,24-32)19-7-6-8-21-34-30(33)4-2/h4,9,12-13,15-18,22,29H,2-3,5-8,10-11,14,19-21,23H2,1H3
InChIKeyFAEFTNQIRLZLOB-UHFFFAOYSA-N
XLogP8.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.15
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
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
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
7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
CID 20721763
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate?
The IUPAC name of 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate (CID 67898507) is 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate?
The canonical SMILES for 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(C#N)CCCC(c2cccc(-c3ccc(CCCC)cc3)c2)C1.
What is the InChIKey of 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate?
The InChIKey is FAEFTNQIRLZLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-3-5-11-25-15-17-26(18-16-25)27-12-9-13-28(22-27)29-14-10-20-31(23-29,24-32)19-7-6-8-21-34-30(33)4-2/h4,9,12-13,15-18,22,29H,2-3,5-8,10-11,14,19-21,23H2,1H3.
What are the key properties of 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate?
5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate has a molecular weight of 457.66 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate is sourced from PubChem (CID 67898507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).