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

C26H20ClN3O3 — CID 155926656

IUPAC2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESCOCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIInChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3
InChIKeyQRCHFFNDYYKHQM-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.12
Rot. Bonds7

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

2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (PubChem CID 155926656) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
PubChem CID155926656
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESCOCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIInChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3
InChIKeyQRCHFFNDYYKHQM-UHFFFAOYSA-N
XLogP5.12
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (CID 155926656) is 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is COCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1.
What is the InChIKey of 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The InChIKey is QRCHFFNDYYKHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3.
What are the key properties of 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile has a molecular weight of 457.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-5-(2-methoxyethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 155926656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).