3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid

C21H18FNO4 — CID 1261984

IUPAC3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-27-21(26)17-4-2-3-5-19(17)23-16(11-13-20(24)25)10-12-18(23)14-6-8-15(22)9-7-14/h2-10,12H,11,13H2,1H3,(H,24,25)
InChIKeyYWEKSEPTFFZRGP-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.09
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid

3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1261984) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1261984
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-27-21(26)17-4-2-3-5-19(17)23-16(11-13-20(24)25)10-12-18(23)14-6-8-15(22)9-7-14/h2-10,12H,11,13H2,1H3,(H,24,25)
InChIKeyYWEKSEPTFFZRGP-UHFFFAOYSA-N
XLogP4.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
CID 768641
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
1,2-Dimethylindole-3-carboxylic acid
CID 2761032
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956
3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 776834
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid (CID 1261984) is 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid is COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is YWEKSEPTFFZRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-27-21(26)17-4-2-3-5-19(17)23-16(11-13-20(24)25)10-12-18(23)14-6-8-15(22)9-7-14/h2-10,12H,11,13H2,1H3,(H,24,25).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 367.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1261984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).