methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

C17H19NO5 — CID 869302

IUPACmethyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)C1=Cc1cc(OC)ccc1OC
InChIInChI=1S/C17H19NO5/c1-10-15(17(20)23-5)13(16(19)18(10)2)9-11-8-12(21-3)6-7-14(11)22-4/h6-9H,1-5H3
InChIKeyBDWSLWDHUGVIMC-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.01
Rot. Bonds4

About methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 869302) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID869302
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)C1=Cc1cc(OC)ccc1OC
InChIInChI=1S/C17H19NO5/c1-10-15(17(20)23-5)13(16(19)18(10)2)9-11-8-12(21-3)6-7-14(11)22-4/h6-9H,1-5H3
InChIKeyBDWSLWDHUGVIMC-UHFFFAOYSA-N
XLogP2.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.01
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 (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 4277328
methyl (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6056325
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372948
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 21369790
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025527
methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5442787
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 869302) is methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)C1=Cc1cc(OC)ccc1OC.
What is the InChIKey of methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is BDWSLWDHUGVIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-15(17(20)23-5)13(16(19)18(10)2)9-11-8-12(21-3)6-7-14(11)22-4/h6-9H,1-5H3.
What are the key properties of methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 869302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).