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

C18H14Cl2N2O2 — CID 155755514

IUPAC4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccccc1Oc1c(O)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C18H14Cl2N2O2/c1-18(2,3)12-6-4-5-7-13(12)24-17-15(20)11(9-22)10(8-21)14(19)16(17)23/h4-7,23H,1-3H3
InChIKeyCKQIOCWDZDNOOD-UHFFFAOYSA-N
MW361.23 g/mol
LogP5.53
Rot. Bonds2

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

4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile (PubChem CID 155755514) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
PubChem CID155755514
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccccc1Oc1c(O)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C18H14Cl2N2O2/c1-18(2,3)12-6-4-5-7-13(12)24-17-15(20)11(9-22)10(8-21)14(19)16(17)23/h4-7,23H,1-3H3
InChIKeyCKQIOCWDZDNOOD-UHFFFAOYSA-N
XLogP5.53
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
CID 63510707
3,6-dichloro-4-(2-cyclohexylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755529
3,6-dichloro-4-(2,4-dimethylphenoxy)-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755503
3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097659
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
2-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 63668027
3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile
CID 122656820
5-amino-2-(2-tert-butylphenoxy)benzonitrile
CID 61295995
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-(2-tert-butylphenoxy)-3-chloropyridine-4-carboxylic acid
CID 107063252

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile (CID 155755514) is 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile is CC(C)(C)c1ccccc1Oc1c(O)c(Cl)c(C#N)c(C#N)c1Cl.
What is the InChIKey of 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile?
The InChIKey is CKQIOCWDZDNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-18(2,3)12-6-4-5-7-13(12)24-17-15(20)11(9-22)10(8-21)14(19)16(17)23/h4-7,23H,1-3H3.
What are the key properties of 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile?
4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile has a molecular weight of 361.23 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 155755514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).