methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C23H21NO7 — CID 4622236

IUPACmethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C23H21NO7/c1-13-20(23(28)31-4)17(11-14-5-10-18(25)19(12-14)29-2)21(26)24(13)16-8-6-15(7-9-16)22(27)30-3/h5-12,25H,1-4H3
InChIKeySDZUMWRNXVKYBZ-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4622236) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4622236
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C23H21NO7/c1-13-20(23(28)31-4)17(11-14-5-10-18(25)19(12-14)29-2)21(26)24(13)16-8-6-15(7-9-16)22(27)30-3/h5-12,25H,1-4H3
InChIKeySDZUMWRNXVKYBZ-UHFFFAOYSA-N
XLogP3.06
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1100940
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025683
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967
methyl 1-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
methyl (4E)-1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 988528
methyl 1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 3612535
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 4622236) is methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is SDZUMWRNXVKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-13-20(23(28)31-4)17(11-14-5-10-18(25)19(12-14)29-2)21(26)24(13)16-8-6-15(7-9-16)22(27)30-3/h5-12,25H,1-4H3.
What are the key properties of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4622236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).