methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C30H27NO6 — CID 108696198

IUPACmethyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCO4)C2c2ccccc2C)cc1
InChIInChI=1S/C30H27NO6/c1-18-6-3-4-8-23(18)26-25(27(32)22-13-14-24-21(16-22)7-5-15-37-24)28(33)29(34)31(26)17-19-9-11-20(12-10-19)30(35)36-2/h3-4,6,8-14,16,26,32H,5,7,15,17H2,1-2H3/b27-25+
InChIKeyNYJLQPNTBICJGT-IMVLJIQESA-N
MW497.55 g/mol
LogP4.73
Rot. Bonds5

About methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108696198) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108696198
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Namemethyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCO4)C2c2ccccc2C)cc1
InChIInChI=1S/C30H27NO6/c1-18-6-3-4-8-23(18)26-25(27(32)22-13-14-24-21(16-22)7-5-15-37-24)28(33)29(34)31(26)17-19-9-11-20(12-10-19)30(35)36-2/h3-4,6,8-14,16,26,32H,5,7,15,17H2,1-2H3/b27-25+
InChIKeyNYJLQPNTBICJGT-IMVLJIQESA-N
XLogP4.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.73
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'}

Analyze methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(3E)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108696199
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651883
ethyl 4-[[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692362
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640986
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651884
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606580
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651536
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628399
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606232
methyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108696127
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637547
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592956

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108696198) is methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCO4)C2c2ccccc2C)cc1.
What is the InChIKey of methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is NYJLQPNTBICJGT-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27NO6/c1-18-6-3-4-8-23(18)26-25(27(32)22-13-14-24-21(16-22)7-5-15-37-24)28(33)29(34)31(26)17-19-9-11-20(12-10-19)30(35)36-2/h3-4,6,8-14,16,26,32H,5,7,15,17H2,1-2H3/b27-25+.
What are the key properties of methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 497.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3E)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108696198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).