methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C23H23NO4 — CID 1109421

IUPACmethyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccc(OC)c1
InChIInChI=1S/C23H23NO4/c1-16-21(23(26)28-3)20(15-18-10-7-11-19(14-18)27-2)22(25)24(16)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRPMNYSYZCTVEFJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.61
Rot. Bonds6

About methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 1109421) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID1109421
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccc(OC)c1
InChIInChI=1S/C23H23NO4/c1-16-21(23(26)28-3)20(15-18-10-7-11-19(14-18)27-2)22(25)24(16)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRPMNYSYZCTVEFJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4675329
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552
ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126208151
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
ethyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373591

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 1109421) is methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccc(OC)c1.
What is the InChIKey of methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is RPMNYSYZCTVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-16-21(23(26)28-3)20(15-18-10-7-11-19(14-18)27-2)22(25)24(16)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 1109421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).