3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile

C20H16Cl2N2O2 — CID 155755529

IUPAC3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(O)c(Oc2ccccc2C2CCCCC2)c(Cl)c1C#N
InChIInChI=1S/C20H16Cl2N2O2/c21-17-14(10-23)15(11-24)18(22)20(19(17)25)26-16-9-5-4-8-13(16)12-6-2-1-3-7-12/h4-5,8-9,12,25H,1-3,6-7H2
InChIKeyGJVAEUNYLCGMJK-UHFFFAOYSA-N
MW387.27 g/mol
LogP6.28
Rot. Bonds3

About 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile

3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile (PubChem CID 155755529) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
PubChem CID155755529
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(O)c(Oc2ccccc2C2CCCCC2)c(Cl)c1C#N
InChIInChI=1S/C20H16Cl2N2O2/c21-17-14(10-23)15(11-24)18(22)20(19(17)25)26-16-9-5-4-8-13(16)12-6-2-1-3-7-12/h4-5,8-9,12,25H,1-3,6-7H2
InChIKeyGJVAEUNYLCGMJK-UHFFFAOYSA-N
XLogP6.28
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755514
(2-phenoxyphenyl)cycloheptane
CID 56995549
2-cycloheptylbenzonitrile
CID 117288835
(2,3-dichlorophenyl)cycloheptane
CID 166869288
(2-cyclohexylphenyl) dihydrogen phosphite
CID 22719070
2-cyano-N-[2-(2-cyclohexylphenoxy)phenyl]acetamide
CID 67818022
2-cyclododecylphenol
CID 22381643
2-amino-6-cyclohexylbenzonitrile
CID 129240388
2-cyclopentyl-6-methylbenzonitrile
CID 10559437
1-cyclohexyl-2-(2-prop-1-enylphenoxy)benzene
CID 175747060
2-chloro-6-cyclopropylbenzonitrile
CID 130067667
1-chloro-3-(2-cyclohexylphenoxy)propan-2-ol
CID 131857261

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile (CID 155755529) is 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile is N#Cc1c(Cl)c(O)c(Oc2ccccc2C2CCCCC2)c(Cl)c1C#N.
What is the InChIKey of 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
The InChIKey is GJVAEUNYLCGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c21-17-14(10-23)15(11-24)18(22)20(19(17)25)26-16-9-5-4-8-13(16)12-6-2-1-3-7-12/h4-5,8-9,12,25H,1-3,6-7H2.
What are the key properties of 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile?
3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile has a molecular weight of 387.27 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 155755529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).