3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile

C33H50N2O — CID 19738927

IUPAC3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCC1CCC(CCc2ccc(OCCCC3CCC(CCC)CC3)c(C#N)c2C#N)CC1
InChIInChI=1S/C33H50N2O/c1-3-5-6-9-27-15-17-29(18-16-27)19-20-30-21-22-33(32(25-35)31(30)24-34)36-23-7-10-28-13-11-26(8-4-2)12-14-28/h21-22,26-29H,3-20,23H2,1-2H3
InChIKeyJJFVHXKCYVHTKS-UHFFFAOYSA-N
MW490.78 g/mol
LogP9.51
Rot. Bonds14

About 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile

3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile (PubChem CID 19738927) has the molecular formula C33H50N2O and a molecular weight of 490.78 g/mol. Its IUPAC name is 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
PubChem CID19738927
Molecular FormulaC33H50N2O
Molecular Weight490.78 g/mol
Exact Mass490.39
IUPAC Name3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCC1CCC(CCc2ccc(OCCCC3CCC(CCC)CC3)c(C#N)c2C#N)CC1
InChIInChI=1S/C33H50N2O/c1-3-5-6-9-27-15-17-29(18-16-27)19-20-30-21-22-33(32(25-35)31(30)24-34)36-23-7-10-28-13-11-26(8-4-2)12-14-28/h21-22,26-29H,3-20,23H2,1-2H3
InChIKeyJJFVHXKCYVHTKS-UHFFFAOYSA-N
XLogP9.51
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile
CID 57064534
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
CID 173399906
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
CID 66584965
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile (CID 19738927) is 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile is CCCCCC1CCC(CCc2ccc(OCCCC3CCC(CCC)CC3)c(C#N)c2C#N)CC1.
What is the InChIKey of 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile?
The InChIKey is JJFVHXKCYVHTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O/c1-3-5-6-9-27-15-17-29(18-16-27)19-20-30-21-22-33(32(25-35)31(30)24-34)36-23-7-10-28-13-11-26(8-4-2)12-14-28/h21-22,26-29H,3-20,23H2,1-2H3.
What are the key properties of 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile?
3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile has a molecular weight of 490.78 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19738927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).