methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

C18H19NO6 — CID 2887935

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(C(=O)OC)=C1C
InChIInChI=1S/C18H19NO6/c1-11-16(18(21)23-3)13(17(20)19(11)6-7-22-2)8-12-4-5-14-15(9-12)25-10-24-14/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyJUXJHFXKWPEDDK-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.73
Rot. Bonds5

About methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2887935) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2887935
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(C(=O)OC)=C1C
InChIInChI=1S/C18H19NO6/c1-11-16(18(21)23-3)13(17(20)19(11)6-7-22-2)8-12-4-5-14-15(9-12)25-10-24-14/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyJUXJHFXKWPEDDK-UHFFFAOYSA-N
XLogP1.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
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)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6282752
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 988492
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3598969
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030349
ethyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2901143
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
CID 5427165
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126009514
methyl (4Z)-1-(3-methoxypropyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2257353

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 2887935) is methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is JUXJHFXKWPEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11-16(18(21)23-3)13(17(20)19(11)6-7-22-2)8-12-4-5-14-15(9-12)25-10-24-14/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2887935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).