(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione

C19H17NO4 — CID 37346306

IUPAC(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C19H17NO4/c1-3-24-16-9-8-12(11-17(16)23-2)10-15-13-6-4-5-7-14(13)18(21)20-19(15)22/h4-11H,3H2,1-2H3,(H,20,21,22)/b15-10+
InChIKeyFRCIBHWRDGCTNP-XNTDXEJSSA-N
MW323.35 g/mol
LogP2.90
Rot. Bonds4

About (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione

(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 37346306) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID37346306
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C19H17NO4/c1-3-24-16-9-8-12(11-17(16)23-2)10-15-13-6-4-5-7-14(13)18(21)20-19(15)22/h4-11H,3H2,1-2H3,(H,20,21,22)/b15-10+
InChIKeyFRCIBHWRDGCTNP-XNTDXEJSSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.90
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'}

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Related Compounds

(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
CID 52526712
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 47013724
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 964213
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
CID 126200954
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione (CID 37346306) is (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione is CCOc1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is FRCIBHWRDGCTNP-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-24-16-9-8-12(11-17(16)23-2)10-15-13-6-4-5-7-14(13)18(21)20-19(15)22/h4-11H,3H2,1-2H3,(H,20,21,22)/b15-10+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 323.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 37346306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).