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

C19H13ClN2O2 — CID 25023973

IUPAC3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cc3ccncc3)cc2O)c(Cl)c1
InChIInChI=1S/C19H13ClN2O2/c20-16-10-15(12-21)2-3-18(16)24-19-4-1-14(11-17(19)23)9-13-5-7-22-8-6-13/h1-8,10-11,23H,9H2
InChIKeyKAOPBNQDJXXGHP-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.70
Rot. Bonds4

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

3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile (PubChem CID 25023973) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile
PubChem CID25023973
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cc3ccncc3)cc2O)c(Cl)c1
InChIInChI=1S/C19H13ClN2O2/c20-16-10-15(12-21)2-3-18(16)24-19-4-1-14(11-17(19)23)9-13-5-7-22-8-6-13/h1-8,10-11,23H,9H2
InChIKeyKAOPBNQDJXXGHP-UHFFFAOYSA-N
XLogP4.70
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile (CID 25023973) is 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(Cc3ccncc3)cc2O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile?
The InChIKey is KAOPBNQDJXXGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-16-10-15(12-21)2-3-18(16)24-19-4-1-14(11-17(19)23)9-13-5-7-22-8-6-13/h1-8,10-11,23H,9H2.
What are the key properties of 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile?
3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile has a molecular weight of 336.78 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile is sourced from PubChem (CID 25023973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).