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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Related Compounds

6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
6-[3-[[[4-(3-Acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70694667
N,N-diethyl-4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzamide
CID 58313256
{4-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-phenyl}-pyrrolidin-1-yl-methanone
CID 10789603
{4-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-phenyl}-pyrrolidin-1-yl-methanone
CID 10837156
N,N-Diethyl-4-[(3-methoxy-phenyl)-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44306987
4-[2-(dimethylamino)ethoxy-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide;oxalic acid
CID 44367561
N,N-diethyl-4-[(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzamide;oxalic acid
CID 44367627
4-[[2-(dimethylamino)ethyl-methylamino]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide;hydrochloride
CID 45262455
4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid
CID 46877762
6-[3-[[Benzoyl(propan-2-yl)amino]methyl]phenoxy]hexanoic acid
CID 70690469
methyl (2R)-2-[benzoyl-[(3-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 134156923

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).