methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate

C23H22FNO3 — CID 126005877

IUPACmethyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C23H22FNO3/c1-14(2)17-11-9-16(10-12-17)13-18-21(23(27)28-4)15(3)25(22(18)26)20-8-6-5-7-19(20)24/h5-14H,1-4H3/b18-13-
InChIKeyUJJAQGUVEMWGMV-AQTBWJFISA-N
MW379.43 g/mol
LogP4.83
Rot. Bonds4

About methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate

methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 126005877) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID126005877
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Namemethyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C23H22FNO3/c1-14(2)17-11-9-16(10-12-17)13-18-21(23(27)28-4)15(3)25(22(18)26)20-8-6-5-7-19(20)24/h5-14H,1-4H3/b18-13-
InChIKeyUJJAQGUVEMWGMV-AQTBWJFISA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-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

Related Compounds

methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
methyl (4E)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1311356
methyl (4Z)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2176168
methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 157341326
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126006019
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126069065
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 138617611
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate (CID 126005877) is methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is UJJAQGUVEMWGMV-AQTBWJFISA-N. The full InChI is InChI=1S/C23H22FNO3/c1-14(2)17-11-9-16(10-12-17)13-18-21(23(27)28-4)15(3)25(22(18)26)20-8-6-5-7-19(20)24/h5-14H,1-4H3/b18-13-.
What are the key properties of methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 126005877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).