2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

C26H20ClN3O3 — CID 155803118

IUPAC2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESCCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1
InChIInChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
InChIKeyOWQNFRYCFVOJPQ-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.14
Rot. Bonds6

About 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (PubChem CID 155803118) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
PubChem CID155803118
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESCCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1
InChIInChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3
InChIKeyOWQNFRYCFVOJPQ-UHFFFAOYSA-N
XLogP5.14
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile 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 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (CID 155803118) is 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is CCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1.
What is the InChIKey of 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The InChIKey is OWQNFRYCFVOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3.
What are the key properties of 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile has a molecular weight of 457.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-propoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is sourced from PubChem (CID 155803118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).