methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

C19H23NO5 — CID 94863448

IUPACmethyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(OC)c1OC
InChIInChI=1S/C19H23NO5/c1-11(2)20-12(3)16(19(22)25-6)14(18(20)21)10-13-8-7-9-15(23-4)17(13)24-5/h7-11H,1-6H3/b14-10-
InChIKeyZWZLUGJCWGFATO-UVTDQMKNSA-N
MW345.40 g/mol
LogP2.78
Rot. Bonds5

About methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 94863448) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID94863448
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namemethyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(OC)c1OC
InChIInChI=1S/C19H23NO5/c1-11(2)20-12(3)16(19(22)25-6)14(18(20)21)10-13-8-7-9-15(23-4)17(13)24-5/h7-11H,1-6H3/b14-10-
InChIKeyZWZLUGJCWGFATO-UVTDQMKNSA-N
XLogP2.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.78
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'}

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Related Compounds

methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 1268750
methyl 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl (4Z)-1-(3-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94833333
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6139231
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373329
methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
CID 21373289
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 21373291
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate
CID 126009562

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (CID 94863448) is methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(OC)c1OC.
What is the InChIKey of methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is ZWZLUGJCWGFATO-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11(2)20-12(3)16(19(22)25-6)14(18(20)21)10-13-8-7-9-15(23-4)17(13)24-5/h7-11H,1-6H3/b14-10-.
What are the key properties of methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 94863448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).