methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate

C23H21NO5 — CID 3598969

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21NO5/c1-14(17-7-5-4-6-8-17)24-15(2)21(23(26)27-3)18(22(24)25)11-16-9-10-19-20(12-16)29-13-28-19/h4-12,14H,13H2,1-3H3
InChIKeyFUSQRDHCDLAFKV-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate (PubChem CID 3598969) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
PubChem CID3598969
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21NO5/c1-14(17-7-5-4-6-8-17)24-15(2)21(23(26)27-3)18(22(24)25)11-16-9-10-19-20(12-16)29-13-28-19/h4-12,14H,13H2,1-3H3
InChIKeyFUSQRDHCDLAFKV-UHFFFAOYSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
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 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 21212401
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
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 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 34363735
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6282752
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030349
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 126024025
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate (CID 3598969) is methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is FUSQRDHCDLAFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14(17-7-5-4-6-8-17)24-15(2)21(23(26)27-3)18(22(24)25)11-16-9-10-19-20(12-16)29-13-28-19/h4-12,14H,13H2,1-3H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 3598969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).