methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate

C28H30N2O6 — CID 5114884

IUPACmethyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C28H30N2O6/c1-19-26(28(33)34-2)24(27(32)30(19)17-21-7-4-3-5-8-21)15-20-10-12-22(13-11-20)36-18-25(31)29-16-23-9-6-14-35-23/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3,(H,29,31)
InChIKeyZEENKZSWJPPPKD-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.23
Rot. Bonds9

About methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate

methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate (PubChem CID 5114884) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
PubChem CID5114884
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namemethyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C28H30N2O6/c1-19-26(28(33)34-2)24(27(32)30(19)17-21-7-4-3-5-8-21)15-20-10-12-22(13-11-20)36-18-25(31)29-16-23-9-6-14-35-23/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3,(H,29,31)
InChIKeyZEENKZSWJPPPKD-UHFFFAOYSA-N
XLogP3.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5438300
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5348925
methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
CID 94833039
methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 94846922
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate (CID 5114884) is methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The InChIKey is ZEENKZSWJPPPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-19-26(28(33)34-2)24(27(32)30(19)17-21-7-4-3-5-8-21)15-20-10-12-22(13-11-20)36-18-25(31)29-16-23-9-6-14-35-23/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3,(H,29,31).
What are the key properties of methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 5114884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).