methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C27H32N2O5 — CID 6123392

IUPACmethyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O5/c1-6-28(7-2)14-15-29-23(19-10-12-20(13-11-19)27(33)34-5)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,6-7,14-15H2,1-5H3/b24-22+
InChIKeyIWMUUWFIEQXPED-ZNTNEXAZSA-N
MW464.56 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6123392) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID6123392
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O5/c1-6-28(7-2)14-15-29-23(19-10-12-20(13-11-19)27(33)34-5)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,6-7,14-15H2,1-5H3/b24-22+
InChIKeyIWMUUWFIEQXPED-ZNTNEXAZSA-N
XLogP3.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.85
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

(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6123322
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-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27302447
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6267545
methyl 4-[(E)-[(2R)-1-[2-(diethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40925241
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691712
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1016131
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
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-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6123392) is methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is IWMUUWFIEQXPED-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-28(7-2)14-15-29-23(19-10-12-20(13-11-19)27(33)34-5)22(25(31)26(29)32)24(30)21-16-17(3)8-9-18(21)4/h8-13,16,23,30H,6-7,14-15H2,1-5H3/b24-22+.
What are the key properties of methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 464.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6123392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).