methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C22H18ClNO6 — CID 126030349

IUPACmethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18ClNO6/c1-12-20(22(26)28-3)15(8-13-4-6-18-19(9-13)30-11-29-18)21(25)24(12)14-5-7-17(27-2)16(23)10-14/h4-10H,11H2,1-3H3/b15-8-
InChIKeyPCPPYTSIAWVHQW-NVNXTCNLSA-N
MW427.84 g/mol
LogP3.95
Rot. Bonds4

About methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126030349) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126030349
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Namemethyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18ClNO6/c1-12-20(22(26)28-3)15(8-13-4-6-18-19(9-13)30-11-29-18)21(25)24(12)14-5-7-17(27-2)16(23)10-14/h4-10H,11H2,1-3H3/b15-8-
InChIKeyPCPPYTSIAWVHQW-NVNXTCNLSA-N
XLogP3.95
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.95
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-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728
methyl 1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 3612535
methyl (4E)-1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 988528
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 988492
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025683
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022984
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6282752
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372965
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126002629
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126030349) is methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PCPPYTSIAWVHQW-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-12-20(22(26)28-3)15(8-13-4-6-18-19(9-13)30-11-29-18)21(25)24(12)14-5-7-17(27-2)16(23)10-14/h4-10H,11H2,1-3H3/b15-8-.
What are the key properties of methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 427.84 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126030349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).