2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile

C26H20ClN3O2 — CID 155803729

IUPAC2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESCCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIInChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
InChIKeyKFGXONJZGIXSGH-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.88
Rot. Bonds6

About 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile

2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (PubChem CID 155803729) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
PubChem CID155803729
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESCCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIInChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
InChIKeyKFGXONJZGIXSGH-UHFFFAOYSA-N
XLogP5.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (CID 155803729) is 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is CCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1.
What is the InChIKey of 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The InChIKey is KFGXONJZGIXSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3.
What are the key properties of 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile has a molecular weight of 441.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-5-propoxyphenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 155803729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).