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

C25H28N2O6 — CID 5389307

IUPACmethyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H28N2O6/c1-26(2)13-6-14-27-21(16-9-11-17(12-10-16)25(31)33-4)20(23(29)24(27)30)22(28)18-7-5-8-19(15-18)32-3/h5,7-12,15,21,28H,6,13-14H2,1-4H3/b22-20+
InChIKeyJICCUHHCWUPRJQ-LSDHQDQOSA-N
MW452.51 g/mol
LogP2.86
Rot. Bonds8

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

methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 5389307) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID5389307
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Namemethyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H28N2O6/c1-26(2)13-6-14-27-21(16-9-11-17(12-10-16)25(31)33-4)20(23(29)24(27)30)22(28)18-7-5-8-19(15-18)32-3/h5,7-12,15,21,28H,6,13-14H2,1-4H3/b22-20+
InChIKeyJICCUHHCWUPRJQ-LSDHQDQOSA-N
XLogP2.86
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 5389307) is methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is JICCUHHCWUPRJQ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-26(2)13-6-14-27-21(16-9-11-17(12-10-16)25(31)33-4)20(23(29)24(27)30)22(28)18-7-5-8-19(15-18)32-3/h5,7-12,15,21,28H,6,13-14H2,1-4H3/b22-20+.
What are the key properties of methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 452.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 5389307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).