(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione

C18H15NO4 — CID 5467321

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C18H15NO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-12-5-3-4-6-13(12)17(20)19-18(14)21/h3-10H,1-2H3,(H,19,20,21)/b14-9-
InChIKeyWOSBOVLYMBDENC-ZROIWOOFSA-N
MW309.32 g/mol
LogP2.51
Rot. Bonds3

About (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione

(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 5467321) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID5467321
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C18H15NO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-12-5-3-4-6-13(12)17(20)19-18(14)21/h3-10H,1-2H3,(H,19,20,21)/b14-9-
InChIKeyWOSBOVLYMBDENC-ZROIWOOFSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione with MolForge

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Related Compounds

N-Methylcorydaldine
CID 303906
2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione
CID 1475552
N-(2-(3,4-dimethoxyphenyl)ethyl)benzamide
CID 272506
7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one
CID 13521672
2-(3,4-dimethoxyphenethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2906466
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984361
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 71596123
2,3-Dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-8-one
CID 392604
Corydaldine
CID 610097
(2Z)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1(2H)-ylidene)-1-phenylethanone
CID 11358771
7-Methoxy-2-methyl-1,3(2H,4H)-isoquinolinedione
CID 2857804
(3,4-diethoxyphenyl)(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 666215

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione (CID 5467321) is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione is COc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is WOSBOVLYMBDENC-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-12-5-3-4-6-13(12)17(20)19-18(14)21/h3-10H,1-2H3,(H,19,20,21)/b14-9-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 309.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 5467321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).