6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate

C35H47NO3 — CID 67898147

IUPAC6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCC)cc3)cc2)C1
InChIInChI=1S/C35H47NO3/c1-4-12-32(13-5-2)39-33-21-19-29(20-22-33)28-15-17-30(18-16-28)31-14-11-24-35(26-31,27-36)23-9-7-8-10-25-38-34(37)6-3/h6,15-22,31-32H,3-5,7-14,23-26H2,1-2H3
InChIKeyPCJDEKZOMZAPLF-UHFFFAOYSA-N
MW529.77 g/mol
LogP9.55
Rot. Bonds16

About 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate

6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate (PubChem CID 67898147) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
PubChem CID67898147
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Name6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCC)cc3)cc2)C1
InChIInChI=1S/C35H47NO3/c1-4-12-32(13-5-2)39-33-21-19-29(20-22-33)28-15-17-30(18-16-28)31-14-11-24-35(26-31,27-36)23-9-7-8-10-25-38-34(37)6-3/h6,15-22,31-32H,3-5,7-14,23-26H2,1-2H3
InChIKeyPCJDEKZOMZAPLF-UHFFFAOYSA-N
XLogP9.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate with MolForge

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Related Compounds

10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
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-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297
1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
CID 67898507
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303

Frequently Asked Questions

What is the IUPAC name of 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate?
The IUPAC name of 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate (CID 67898147) is 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate?
The canonical SMILES for 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCC)cc3)cc2)C1.
What is the InChIKey of 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate?
The InChIKey is PCJDEKZOMZAPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO3/c1-4-12-32(13-5-2)39-33-21-19-29(20-22-33)28-15-17-30(18-16-28)31-14-11-24-35(26-31,27-36)23-9-7-8-10-25-38-34(37)6-3/h6,15-22,31-32H,3-5,7-14,23-26H2,1-2H3.
What are the key properties of 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate?
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate has a molecular weight of 529.77 g/mol, XLogP of 9.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate is sourced from PubChem (CID 67898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).