methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

C21H20FNO3 — CID 102252860

IUPACmethyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H20FNO3/c1-4-26-18-11-9-17(10-12-18)23-14(2)19(21(24)25-3)13-20(23)15-5-7-16(22)8-6-15/h5-13H,4H2,1-3H3
InChIKeyMMZQCWWXBDLDRY-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.78
Rot. Bonds5

About methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 102252860) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID102252860
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Namemethyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H20FNO3/c1-4-26-18-11-9-17(10-12-18)23-14(2)19(21(24)25-3)13-20(23)15-5-7-16(22)8-6-15/h5-13H,4H2,1-3H3
InChIKeyMMZQCWWXBDLDRY-UHFFFAOYSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 5061569
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
methyl 5-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62269593
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
methyl 6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxylate
CID 167450972

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (CID 102252860) is methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is CCOc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is MMZQCWWXBDLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-4-26-18-11-9-17(10-12-18)23-14(2)19(21(24)25-3)13-20(23)15-5-7-16(22)8-6-15/h5-13H,4H2,1-3H3.
What are the key properties of methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 102252860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).