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

C28H32N2O6 — CID 98375747

IUPACmethyl 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
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H32N2O6/c1-5-29(6-2)13-14-30-24(18-7-9-19(10-8-18)28(34)35-4)23(26(32)27(30)33)25(31)20-11-12-22-21(16-20)15-17(3)36-22/h7-12,16-17,24,31H,5-6,13-15H2,1-4H3/b25-23+/t17-,24+/m0/s1
InChIKeyLHZKHJVORKZAIN-GOBYDPEUSA-N
MW492.57 g/mol
LogP3.56
Rot. Bonds8

About 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

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 (PubChem CID 98375747) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID98375747
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namemethyl 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
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H32N2O6/c1-5-29(6-2)13-14-30-24(18-7-9-19(10-8-18)28(34)35-4)23(26(32)27(30)33)25(31)20-11-12-22-21(16-20)15-17(3)36-22/h7-12,16-17,24,31H,5-6,13-15H2,1-4H3/b25-23+/t17-,24+/m0/s1
InChIKeyLHZKHJVORKZAIN-GOBYDPEUSA-N
XLogP3.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.56
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-[(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 with MolForge

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Related Compounds

methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3936584
1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4287931
methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98377949
(5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 28821857
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 27303791
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6133709
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6133818
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28821472
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28821468
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-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 24818262
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28803225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of 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?
The InChIKey is LHZKHJVORKZAIN-GOBYDPEUSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-5-29(6-2)13-14-30-24(18-7-9-19(10-8-18)28(34)35-4)23(26(32)27(30)33)25(31)20-11-12-22-21(16-20)15-17(3)36-22/h7-12,16-17,24,31H,5-6,13-15H2,1-4H3/b25-23+/t17-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98375747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).