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

C26H20ClN3O4 — CID 155803119

IUPAC2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESCOCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1
InChIInChI=1S/C26H20ClN3O4/c1-33-9-10-34-21-12-18(11-19(27)13-21)23-14-24(22-7-3-2-5-17(22)15-28)26(32)30(25(23)31)20-6-4-8-29-16-20/h2-8,11-14,16,23H,9-10H2,1H3
InChIKeyFJZAAGKPMWDQOX-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.37
Rot. Bonds7

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

2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (PubChem CID 155803119) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
PubChem CID155803119
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESCOCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1
InChIInChI=1S/C26H20ClN3O4/c1-33-9-10-34-21-12-18(11-19(27)13-21)23-14-24(22-7-3-2-5-17(22)15-28)26(32)30(25(23)31)20-6-4-8-29-16-20/h2-8,11-14,16,23H,9-10H2,1H3
InChIKeyFJZAAGKPMWDQOX-UHFFFAOYSA-N
XLogP4.37
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (CID 155803119) is 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is COCCOc1cc(Cl)cc(C2C=C(c3ccccc3C#N)C(=O)N(c3cccnc3)C2=O)c1.
What is the InChIKey of 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The InChIKey is FJZAAGKPMWDQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-33-9-10-34-21-12-18(11-19(27)13-21)23-14-24(22-7-3-2-5-17(22)15-28)26(32)30(25(23)31)20-6-4-8-29-16-20/h2-8,11-14,16,23H,9-10H2,1H3.
What are the key properties of 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile has a molecular weight of 473.92 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is sourced from PubChem (CID 155803119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).