2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid

C19H16FNO2 — CID 3039306

IUPAC2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16FNO2/c1-13-15(12-19(22)23)11-18(14-5-3-2-4-6-14)21(13)17-9-7-16(20)8-10-17/h2-11H,12H2,1H3,(H,22,23)
InChIKeyZZQPGNQRAUMMGH-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.22
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid

2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid (PubChem CID 3039306) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid
PubChem CID3039306
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16FNO2/c1-13-15(12-19(22)23)11-18(14-5-3-2-4-6-14)21(13)17-9-7-16(20)8-10-17/h2-11H,12H2,1H3,(H,22,23)
InChIKeyZZQPGNQRAUMMGH-UHFFFAOYSA-N
XLogP4.22
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid (CID 3039306) is 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid is Cc1c(CC(=O)O)cc(-c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid?
The InChIKey is ZZQPGNQRAUMMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c1-13-15(12-19(22)23)11-18(14-5-3-2-4-6-14)21(13)17-9-7-16(20)8-10-17/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid?
2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid is sourced from PubChem (CID 3039306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).