methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

C24H24N2O5 — CID 126011304

IUPACmethyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O5/c1-16-22(24(29)30-3)20(23(28)26(16)2)13-17-9-11-19(12-10-17)31-15-21(27)25-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyYCXHPKIMOKERCX-MOSHPQCFSA-N
MW420.47 g/mol
LogP2.68
Rot. Bonds7

About methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 126011304) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID126011304
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O5/c1-16-22(24(29)30-3)20(23(28)26(16)2)13-17-9-11-19(12-10-17)31-15-21(27)25-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyYCXHPKIMOKERCX-MOSHPQCFSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5114884
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126006019
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 126011304) is methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is YCXHPKIMOKERCX-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-22(24(29)30-3)20(23(28)26(16)2)13-17-9-11-19(12-10-17)31-15-21(27)25-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,25,27)/b20-13-.
What are the key properties of methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126011304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).