11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate

C37H51NO2 — CID 67898740

IUPAC11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCCC)cc3)cc2)C1
InChIInChI=1S/C37H51NO2/c1-3-5-16-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-17-15-27-37(29-35,30-38)26-13-11-9-7-6-8-10-12-14-28-40-36(39)4-2/h4,18-25,35H,2-3,5-17,26-29H2,1H3
InChIKeyVSYJKZUXCKBGHA-UHFFFAOYSA-N
MW541.82 g/mol
LogP10.49
Rot. Bonds18

About 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate

11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate (PubChem CID 67898740) has the molecular formula C37H51NO2 and a molecular weight of 541.82 g/mol. Its IUPAC name is 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
PubChem CID67898740
Molecular FormulaC37H51NO2
Molecular Weight541.82 g/mol
Exact Mass541.39
IUPAC Name11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCCC)cc3)cc2)C1
InChIInChI=1S/C37H51NO2/c1-3-5-16-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-17-15-27-37(29-35,30-38)26-13-11-9-7-6-8-10-12-14-28-40-36(39)4-2/h4,18-25,35H,2-3,5-17,26-29H2,1H3
InChIKeyVSYJKZUXCKBGHA-UHFFFAOYSA-N
XLogP10.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 510.49
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

9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
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
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
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
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
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 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate?
The IUPAC name of 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate (CID 67898740) is 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate.
What is the SMILES notation for 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate?
The canonical SMILES for 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(CCCC)cc3)cc2)C1.
What is the InChIKey of 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate?
The InChIKey is VSYJKZUXCKBGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO2/c1-3-5-16-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-17-15-27-37(29-35,30-38)26-13-11-9-7-6-8-10-12-14-28-40-36(39)4-2/h4,18-25,35H,2-3,5-17,26-29H2,1H3.
What are the key properties of 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate?
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate has a molecular weight of 541.82 g/mol, XLogP of 10.49, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate is sourced from PubChem (CID 67898740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).