(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

C25H21NO3 — CID 7971937

IUPAC(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21NO3/c1-3-29-20-13-11-18(12-14-20)16-23-21-9-4-5-10-22(21)24(27)26(25(23)28)19-8-6-7-17(2)15-19/h4-16H,3H2,1-2H3/b23-16-
InChIKeyZPGHQSFLAGOMHY-KQWNVCNZSA-N
MW383.45 g/mol
LogP5.12
Rot. Bonds4

About (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (PubChem CID 7971937) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
PubChem CID7971937
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21NO3/c1-3-29-20-13-11-18(12-14-20)16-23-21-9-4-5-10-22(21)24(27)26(25(23)28)19-8-6-7-17(2)15-19/h4-16H,3H2,1-2H3/b23-16-
InChIKeyZPGHQSFLAGOMHY-KQWNVCNZSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 2688947
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 2570121
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
CID 46534757
4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6082309
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (CID 7971937) is (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is CCOc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is ZPGHQSFLAGOMHY-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H21NO3/c1-3-29-20-13-11-18(12-14-20)16-23-21-9-4-5-10-22(21)24(27)26(25(23)28)19-8-6-7-17(2)15-19/h4-16H,3H2,1-2H3/b23-16-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 7971937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).