(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'}

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Related Compounds

(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2416689
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-(4-chlorophenyl)-3-(2-chloroquinolin-3-yl)-1,2,4-oxadiazol-5-one
CID 175667631
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90991425
2-(4-chlorophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 710862
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
(3Z)-1-(2,6-dichlorophenyl)-3-[(2,4-dichlorophenyl)methylidene]indol-2-one
CID 42600229
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
(Z)-1-(2-chloroquinolin-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 45124564
5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90699585

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).