3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile

C21H13Cl2N3O3 — CID 46178865

IUPAC3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-13-7-12(11-24)8-15(9-13)28-18-10-14(25-21(27)20(18)23)5-6-19-26-16-3-1-2-4-17(16)29-19/h1-4,7-10H,5-6H2,(H,25,27)
InChIKeyOUVWKUKGERGVBM-UHFFFAOYSA-N
MW426.26 g/mol
LogP5.27
Rot. Bonds5

About 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile

3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile (PubChem CID 46178865) has the molecular formula C21H13Cl2N3O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
PubChem CID46178865
Molecular FormulaC21H13Cl2N3O3
Molecular Weight426.26 g/mol
Exact Mass425.03
IUPAC Name3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-13-7-12(11-24)8-15(9-13)28-18-10-14(25-21(27)20(18)23)5-6-19-26-16-3-1-2-4-17(16)29-19/h1-4,7-10H,5-6H2,(H,25,27)
InChIKeyOUVWKUKGERGVBM-UHFFFAOYSA-N
XLogP5.27
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile (CID 46178865) is 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1.
What is the InChIKey of 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The InChIKey is OUVWKUKGERGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3/c22-13-7-12(11-24)8-15(9-13)28-18-10-14(25-21(27)20(18)23)5-6-19-26-16-3-1-2-4-17(16)29-19/h1-4,7-10H,5-6H2,(H,25,27).
What are the key properties of 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile has a molecular weight of 426.26 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(1,3-benzoxazol-2-yl)ethyl]-3-chloro-2-oxo-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 46178865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).