(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

C19H15NO5 — CID 110458029

IUPAC(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C19H15NO5/c1-23-15-4-2-3-12(8-15)7-13-9-18(21)20(19(13)22)14-5-6-16-17(10-14)25-11-24-16/h2-8,10H,9,11H2,1H3/b13-7+
InChIKeyDRAJCIVZAMKYAN-NTUHNPAUSA-N
MW337.33 g/mol
LogP2.77
Rot. Bonds3

About (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 110458029) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID110458029
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C19H15NO5/c1-23-15-4-2-3-12(8-15)7-13-9-18(21)20(19(13)22)14-5-6-16-17(10-14)25-11-24-16/h2-8,10H,9,11H2,1H3/b13-7+
InChIKeyDRAJCIVZAMKYAN-NTUHNPAUSA-N
XLogP2.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53368559
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017
(3Z)-1-(4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)methylidene]pyrrolidine-2,5-dione
CID 54601476
1-(3-methoxyphenyl)-3-methylidenepyrrolidine-2,5-dione
CID 14449114
ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 169092122
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666390
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355084
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258951
3-benzylidene-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 71373124
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3319343
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 110458029) is (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cccc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is DRAJCIVZAMKYAN-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H15NO5/c1-23-15-4-2-3-12(8-15)7-13-9-18(21)20(19(13)22)14-5-6-16-17(10-14)25-11-24-16/h2-8,10H,9,11H2,1H3/b13-7+.
What are the key properties of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
(3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 337.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 110458029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).