(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H29NO7 — CID 6132149

IUPAC(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)cc1OC
InChIInChI=1S/C26H29NO7/c1-15-12-17-13-16(6-9-20(17)34-15)24(28)22-23(19-8-7-18(32-3)14-21(19)33-4)27(10-5-11-31-2)26(30)25(22)29/h6-9,13-15,23,28H,5,10-12H2,1-4H3/b24-22+
InChIKeyQPPCOQCYKLOYHM-ZNTNEXAZSA-N
MW467.52 g/mol
LogP3.49
Rot. Bonds8

About (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 6132149) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID6132149
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)cc1OC
InChIInChI=1S/C26H29NO7/c1-15-12-17-13-16(6-9-20(17)34-15)24(28)22-23(19-8-7-18(32-3)14-21(19)33-4)27(10-5-11-31-2)26(30)25(22)29/h6-9,13-15,23,28H,5,10-12H2,1-4H3/b24-22+
InChIKeyQPPCOQCYKLOYHM-ZNTNEXAZSA-N
XLogP3.49
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 9498151
5-(2-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505192
(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135775
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 27315010
(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 51048137
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6132378
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6132263
(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7001181
5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505190
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6259440
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 6131556
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 51048136

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 6132149) is (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)cc1OC.
What is the InChIKey of (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is QPPCOQCYKLOYHM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-12-17-13-16(6-9-20(17)34-15)24(28)22-23(19-8-7-18(32-3)14-21(19)33-4)27(10-5-11-31-2)26(30)25(22)29/h6-9,13-15,23,28H,5,10-12H2,1-4H3/b24-22+.
What are the key properties of (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 467.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).