5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C28H35NO7 — CID 3464612

IUPAC5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C28H35NO7/c1-5-16-36-21-12-9-19(10-13-21)26(30)24-25(29(15-8-17-33-4)28(32)27(24)31)20-11-14-22(34-6-2)23(18-20)35-7-3/h9-14,18,25,30H,5-8,15-17H2,1-4H3
InChIKeyALEHUNYLRLATCP-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.73
Rot. Bonds13

About 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 3464612) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID3464612
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C28H35NO7/c1-5-16-36-21-12-9-19(10-13-21)26(30)24-25(29(15-8-17-33-4)28(32)27(24)31)20-11-14-22(34-6-2)23(18-20)35-7-3/h9-14,18,25,30H,5-8,15-17H2,1-4H3
InChIKeyALEHUNYLRLATCP-UHFFFAOYSA-N
XLogP4.73
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.73
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

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6119109
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4629873
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6119221
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27304476
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3507464
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635541
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170315

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 3464612) is 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is ALEHUNYLRLATCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-5-16-36-21-12-9-19(10-13-21)26(30)24-25(29(15-8-17-33-4)28(32)27(24)31)20-11-14-22(34-6-2)23(18-20)35-7-3/h9-14,18,25,30H,5-8,15-17H2,1-4H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 497.59 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3464612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).