methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

C18H17NO5 — CID 6282752

IUPACmethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C
InChIInChI=1S/C18H17NO5/c1-4-7-19-11(2)16(18(21)22-3)13(17(19)20)8-12-5-6-14-15(9-12)24-10-23-14/h4-6,8-9H,1,7,10H2,2-3H3/b13-8-
InChIKeyQICQYDHYBAJOBF-JYRVWZFOSA-N
MW327.34 g/mol
LogP2.27
Rot. Bonds4

About methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 6282752) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID6282752
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C
InChIInChI=1S/C18H17NO5/c1-4-7-19-11(2)16(18(21)22-3)13(17(19)20)8-12-5-6-14-15(9-12)24-10-23-14/h4-6,8-9H,1,7,10H2,2-3H3/b13-8-
InChIKeyQICQYDHYBAJOBF-JYRVWZFOSA-N
XLogP2.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935
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-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
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
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4017113

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 6282752) is methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is QICQYDHYBAJOBF-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H17NO5/c1-4-7-19-11(2)16(18(21)22-3)13(17(19)20)8-12-5-6-14-15(9-12)24-10-23-14/h4-6,8-9H,1,7,10H2,2-3H3/b13-8-.
What are the key properties of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 6282752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).