10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate

C37H51NO3 — CID 67898772

IUPAC10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(C)CCC)cc3)cc2)C1
InChIInChI=1S/C37H51NO3/c1-4-15-30(3)41-35-23-21-32(22-24-35)31-17-19-33(20-18-31)34-16-14-26-37(28-34,29-38)25-12-10-8-6-7-9-11-13-27-40-36(39)5-2/h5,17-24,30,34H,2,4,6-16,25-28H2,1,3H3
InChIKeyHWOFHIJLOGVRIN-UHFFFAOYSA-N
MW557.82 g/mol
LogP10.33
Rot. Bonds18

About 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate

10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate (PubChem CID 67898772) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate.

Molecular Properties

Compound Name10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
PubChem CID67898772
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(C)CCC)cc3)cc2)C1
InChIInChI=1S/C37H51NO3/c1-4-15-30(3)41-35-23-21-32(22-24-35)31-17-19-33(20-18-31)34-16-14-26-37(28-34,29-38)25-12-10-8-6-7-9-11-13-27-40-36(39)5-2/h5,17-24,30,34H,2,4,6-16,25-28H2,1,3H3
InChIKeyHWOFHIJLOGVRIN-UHFFFAOYSA-N
XLogP10.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 510.33
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'}

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Related Compounds

6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
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-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
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
5-[3-[3-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]pentyl prop-2-enoate
CID 67898507
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
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-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704

Frequently Asked Questions

What is the IUPAC name of 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate?
The IUPAC name of 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate (CID 67898772) is 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate.
What is the SMILES notation for 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate?
The canonical SMILES for 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(C)CCC)cc3)cc2)C1.
What is the InChIKey of 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate?
The InChIKey is HWOFHIJLOGVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO3/c1-4-15-30(3)41-35-23-21-32(22-24-35)31-17-19-33(20-18-31)34-16-14-26-37(28-34,29-38)25-12-10-8-6-7-9-11-13-27-40-36(39)5-2/h5,17-24,30,34H,2,4,6-16,25-28H2,1,3H3.
What are the key properties of 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate?
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate has a molecular weight of 557.82 g/mol, XLogP of 10.33, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate is sourced from PubChem (CID 67898772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).