(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

C19H15NO6 — CID 53368559

IUPAC(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O
InChIInChI=1S/C19H15NO6/c1-24-16-7-11(2-4-14(16)21)6-12-8-18(22)20(19(12)23)13-3-5-15-17(9-13)26-10-25-15/h2-7,9,21H,8,10H2,1H3/b12-6+
InChIKeyCBZUDMNCNFCTGN-WUXMJOGZSA-N
MW353.33 g/mol
LogP2.48
Rot. Bonds3

About (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 53368559) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID53368559
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O
InChIInChI=1S/C19H15NO6/c1-24-16-7-11(2-4-14(16)21)6-12-8-18(22)20(19(12)23)13-3-5-15-17(9-13)26-10-25-15/h2-7,9,21H,8,10H2,1H3/b12-6+
InChIKeyCBZUDMNCNFCTGN-WUXMJOGZSA-N
XLogP2.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 110458029
(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53369154
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258951
1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 71963664
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170580
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301
(2S)-2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015798
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 53368559) is (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(/C=C2\CC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O.
What is the InChIKey of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is CBZUDMNCNFCTGN-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-16-7-11(2-4-14(16)21)6-12-8-18(22)20(19(12)23)13-3-5-15-17(9-13)26-10-25-15/h2-7,9,21H,8,10H2,1H3/b12-6+.
What are the key properties of (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 353.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 53368559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).