methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H29FN2O6 — CID 27302447

IUPACmethyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29FN2O6/c1-5-28(6-2)13-14-29-22(16-7-9-17(10-8-16)26(33)35-4)21(24(31)25(29)32)23(30)18-11-12-20(34-3)19(27)15-18/h7-12,15,22,30H,5-6,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJIMISTUCSYPSRY-JOCHJYFZSA-N
MW484.52 g/mol
LogP3.38
Rot. Bonds9

About methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 27302447) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID27302447
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29FN2O6/c1-5-28(6-2)13-14-29-22(16-7-9-17(10-8-16)26(33)35-4)21(24(31)25(29)32)23(30)18-11-12-20(34-3)19(27)15-18/h7-12,15,22,30H,5-6,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJIMISTUCSYPSRY-JOCHJYFZSA-N
XLogP3.38
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170
(5R)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1083245
(5S)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27301927
1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3264398
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98353591
methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1287535
methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6123392
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 27301014
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3723998
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
methyl 4-[(2R,3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98375747

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 27302447) is methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is JIMISTUCSYPSRY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29FN2O6/c1-5-28(6-2)13-14-29-22(16-7-9-17(10-8-16)26(33)35-4)21(24(31)25(29)32)23(30)18-11-12-20(34-3)19(27)15-18/h7-12,15,22,30H,5-6,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 484.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 27302447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).