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

C27H32N2O6 — CID 3723998

IUPACmethyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3
InChIKeyYVEMTHNLQHWHRK-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.64
Rot. Bonds10

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

methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3723998) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID3723998
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namemethyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3
InChIKeyYVEMTHNLQHWHRK-UHFFFAOYSA-N
XLogP3.64
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.64
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'}

Analyze methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate with MolForge

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Related Compounds

(4E)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6301807
(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6153042
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6157697
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28662747
(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828262
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3249519
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4241055
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3723998) is methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is YVEMTHNLQHWHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3.
What are the key properties of methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 480.56 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).