(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H29NO6 — CID 108615173

IUPAC(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29NO6/c1-6-7-12-26-22(16-8-11-19(31-4)20(14-16)32-5)21(24(28)25(26)29)23(27)17-9-10-18(30-3)15(2)13-17/h8-11,13-14,22,27H,6-7,12H2,1-5H3/b23-21-
InChIKeyKYUGEGNNIVHEQV-LNVKXUELSA-N
MW439.51 g/mol
LogP4.24
Rot. Bonds8

About (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108615173) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108615173
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29NO6/c1-6-7-12-26-22(16-8-11-19(31-4)20(14-16)32-5)21(24(28)25(26)29)23(27)17-9-10-18(30-3)15(2)13-17/h8-11,13-14,22,27H,6-7,12H2,1-5H3/b23-21-
InChIKeyKYUGEGNNIVHEQV-LNVKXUELSA-N
XLogP4.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612779
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348439
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758494
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 98351713
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168202
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 44862665
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108615173) is (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C)c2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KYUGEGNNIVHEQV-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29NO6/c1-6-7-12-26-22(16-8-11-19(31-4)20(14-16)32-5)21(24(28)25(26)29)23(27)17-9-10-18(30-3)15(2)13-17/h8-11,13-14,22,27H,6-7,12H2,1-5H3/b23-21-.
What are the key properties of (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108615173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).