4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione

C22H16N2O2 — CID 4066946

IUPAC4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione
SMILESO=C1C/C(=N\c2ccc(Cc3ccncc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O2/c25-21-14-20(18-3-1-2-4-19(18)22(21)26)24-17-7-5-15(6-8-17)13-16-9-11-23-12-10-16/h1-12H,13-14H2/b24-20+
InChIKeyLNSPGDRZBLVLMS-HIXSDJFHSA-N
MW340.38 g/mol
LogP3.95
Rot. Bonds3

About 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione

4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione (PubChem CID 4066946) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione
PubChem CID4066946
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione
SMILESO=C1C/C(=N\c2ccc(Cc3ccncc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O2/c25-21-14-20(18-3-1-2-4-19(18)22(21)26)24-17-7-5-15(6-8-17)13-16-9-11-23-12-10-16/h1-12H,13-14H2/b24-20+
InChIKeyLNSPGDRZBLVLMS-HIXSDJFHSA-N
XLogP3.95
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione 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 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione?
The IUPAC name of 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione (CID 4066946) is 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione?
The canonical SMILES for 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione is O=C1C/C(=N\c2ccc(Cc3ccncc3)cc2)c2ccccc2C1=O.
What is the InChIKey of 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione?
The InChIKey is LNSPGDRZBLVLMS-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21-14-20(18-3-1-2-4-19(18)22(21)26)24-17-7-5-15(6-8-17)13-16-9-11-23-12-10-16/h1-12H,13-14H2/b24-20+.
What are the key properties of 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione?
4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione has a molecular weight of 340.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethyl)phenyl]iminonaphthalene-1,2-dione is sourced from PubChem (CID 4066946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).