3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile

C20H14ClNO2 — CID 25023965

IUPAC3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile
SMILESCc1ccccc1-c1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1
InChIInChI=1S/C20H14ClNO2/c1-13-4-2-3-5-16(13)15-7-9-20(18(23)11-15)24-19-8-6-14(12-22)10-17(19)21/h2-11,23H,1H3
InChIKeyUELZHMTYGHATAK-UHFFFAOYSA-N
MW335.79 g/mol
LogP5.68
Rot. Bonds3

About 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile

3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile (PubChem CID 25023965) has the molecular formula C20H14ClNO2 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile
PubChem CID25023965
Molecular FormulaC20H14ClNO2
Molecular Weight335.79 g/mol
Exact Mass335.07
IUPAC Name3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile
SMILESCc1ccccc1-c1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1
InChIInChI=1S/C20H14ClNO2/c1-13-4-2-3-5-16(13)15-7-9-20(18(23)11-15)24-19-8-6-14(12-22)10-17(19)21/h2-11,23H,1H3
InChIKeyUELZHMTYGHATAK-UHFFFAOYSA-N
XLogP5.68
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.79
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile (CID 25023965) is 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile is Cc1ccccc1-c1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1.
What is the InChIKey of 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile?
The InChIKey is UELZHMTYGHATAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO2/c1-13-4-2-3-5-16(13)15-7-9-20(18(23)11-15)24-19-8-6-14(12-22)10-17(19)21/h2-11,23H,1H3.
What are the key properties of 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile?
3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile has a molecular weight of 335.79 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-hydroxy-4-(2-methylphenyl)phenoxy]benzonitrile is sourced from PubChem (CID 25023965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).