ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate

C20H18FNO2 — CID 10268111

IUPACethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H18FNO2/c1-3-24-20(23)18-13-19(15-8-5-4-6-9-15)22(14(18)2)17-11-7-10-16(21)12-17/h4-13H,3H2,1-2H3
InChIKeyXVABNOSZUCCPEK-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.77
Rot. Bonds4

About ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 10268111) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID10268111
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Nameethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H18FNO2/c1-3-24-20(23)18-13-19(15-8-5-4-6-9-15)22(14(18)2)17-11-7-10-16(21)12-17/h4-13H,3H2,1-2H3
InChIKeyXVABNOSZUCCPEK-UHFFFAOYSA-N
XLogP4.77
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate (CID 10268111) is ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is XVABNOSZUCCPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-3-24-20(23)18-13-19(15-8-5-4-6-9-15)22(14(18)2)17-11-7-10-16(21)12-17/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 10268111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).