methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate

C20H16FNO4 — CID 1360516

IUPACmethyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C20H16FNO4/c1-12-18(20(25)26-2)19(24)17(11-13-3-9-16(23)10-4-13)22(12)15-7-5-14(21)6-8-15/h3-11,23H,1-2H3
InChIKeyBQQOQZRDWZQMRK-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.41
Rot. Bonds3

About methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate

methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 1360516) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
PubChem CID1360516
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Namemethyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C20H16FNO4/c1-12-18(20(25)26-2)19(24)17(11-13-3-9-16(23)10-4-13)22(12)15-7-5-14(21)6-8-15/h3-11,23H,1-2H3
InChIKeyBQQOQZRDWZQMRK-UHFFFAOYSA-N
XLogP3.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (CID 1360516) is methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(O)cc2)C1=O.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The InChIKey is BQQOQZRDWZQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-12-18(20(25)26-2)19(24)17(11-13-3-9-16(23)10-4-13)22(12)15-7-5-14(21)6-8-15/h3-11,23H,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1360516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).