4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile

C22H15ClN2O — CID 172636192

IUPAC4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCc1ccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3Cl)c(C)c2)cc1
InChIInChI=1S/C22H15ClN2O/c1-14-3-5-16(6-4-14)17-7-8-21(15(2)9-17)26-22-11-19(13-25)18(12-24)10-20(22)23/h3-11H,1-2H3
InChIKeyHATUQVDXMKLJAC-UHFFFAOYSA-N
MW358.83 g/mol
LogP6.16
Rot. Bonds3

About 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile

4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 172636192) has the molecular formula C22H15ClN2O and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID172636192
Molecular FormulaC22H15ClN2O
Molecular Weight358.83 g/mol
Exact Mass358.09
IUPAC Name4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCc1ccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3Cl)c(C)c2)cc1
InChIInChI=1S/C22H15ClN2O/c1-14-3-5-16(6-4-14)17-7-8-21(15(2)9-17)26-22-11-19(13-25)18(12-24)10-20(22)23/h3-11H,1-2H3
InChIKeyHATUQVDXMKLJAC-UHFFFAOYSA-N
XLogP6.16
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.83
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile (CID 172636192) is 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile is Cc1ccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3Cl)c(C)c2)cc1.
What is the InChIKey of 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is HATUQVDXMKLJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O/c1-14-3-5-16(6-4-14)17-7-8-21(15(2)9-17)26-22-11-19(13-25)18(12-24)10-20(22)23/h3-11H,1-2H3.
What are the key properties of 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 358.83 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 172636192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).