methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C25H28N2O7 — CID 73264035

IUPACmethyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H28N2O7/c1-26(2)12-5-13-27-21(15-6-8-16(9-7-15)25(32)34-4)20(23(30)24(27)31)22(29)18-11-10-17(33-3)14-19(18)28/h6-11,14,21,28-29H,5,12-13H2,1-4H3
InChIKeyZKGMEKCHUHAVKP-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.56
Rot. Bonds8

About methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73264035) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73264035
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namemethyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H28N2O7/c1-26(2)12-5-13-27-21(15-6-8-16(9-7-15)25(32)34-4)20(23(30)24(27)31)22(29)18-11-10-17(33-3)14-19(18)28/h6-11,14,21,28-29H,5,12-13H2,1-4H3
InChIKeyZKGMEKCHUHAVKP-UHFFFAOYSA-N
XLogP2.56
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 28837446
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447921
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 98357411
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5447939
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1161518
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28838064
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73264035) is methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is ZKGMEKCHUHAVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-26(2)12-5-13-27-21(15-6-8-16(9-7-15)25(32)34-4)20(23(30)24(27)31)22(29)18-11-10-17(33-3)14-19(18)28/h6-11,14,21,28-29H,5,12-13H2,1-4H3.
What are the key properties of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 468.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73264035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).