(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione

C25H14Cl2N2O2 — CID 122374894

IUPAC(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione
SMILESO=C1/C(=C/c2cc3ccccc3nc2Cl)c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H14Cl2N2O2/c26-17-9-11-18(12-10-17)29-24(30)20-7-3-2-6-19(20)21(25(29)31)14-16-13-15-5-1-4-8-22(15)28-23(16)27/h1-14H/b21-14+
InChIKeyGMTPMIQICUFDHW-KGENOOAVSA-N
MW445.31 g/mol
LogP6.27
Rot. Bonds2

About (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione

(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 122374894) has the molecular formula C25H14Cl2N2O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione
PubChem CID122374894
Molecular FormulaC25H14Cl2N2O2
Molecular Weight445.31 g/mol
Exact Mass444.04
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione
SMILESO=C1/C(=C/c2cc3ccccc3nc2Cl)c2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H14Cl2N2O2/c26-17-9-11-18(12-10-17)29-24(30)20-7-3-2-6-19(20)21(25(29)31)14-16-13-15-5-1-4-8-22(15)28-23(16)27/h1-14H/b21-14+
InChIKeyGMTPMIQICUFDHW-KGENOOAVSA-N
XLogP6.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-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 (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione (CID 122374894) is (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione is O=C1/C(=C/c2cc3ccccc3nc2Cl)c2ccccc2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is GMTPMIQICUFDHW-KGENOOAVSA-N. The full InChI is InChI=1S/C25H14Cl2N2O2/c26-17-9-11-18(12-10-17)29-24(30)20-7-3-2-6-19(20)21(25(29)31)14-16-13-15-5-1-4-8-22(15)28-23(16)27/h1-14H/b21-14+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione?
(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 445.31 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 122374894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).