[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

C21H18FNO4 — CID 2535434

IUPAC[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FNO4/c1-13-11-17(14(2)23(13)19-6-4-3-5-18(19)22)20(25)12-27-21(26)15-7-9-16(24)10-8-15/h3-11,24H,12H2,1-2H3
InChIKeyKAYGDFANXAFOFY-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.98
Rot. Bonds5

About [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2535434) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2535434
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FNO4/c1-13-11-17(14(2)23(13)19-6-4-3-5-18(19)22)20(25)12-27-21(26)15-7-9-16(24)10-8-15/h3-11,24H,12H2,1-2H3
InChIKeyKAYGDFANXAFOFY-UHFFFAOYSA-N
XLogP3.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate 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

Ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
CID 626459
ethyl 1-(4-fluorobenzyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 16194152
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 2059842
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
3-{1-[3-(methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoic acid
CID 2083620
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2534686
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2625080
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628887
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3371382
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3894146
[2-[1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3932057

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 2535434) is [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F.
What is the InChIKey of [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is KAYGDFANXAFOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-13-11-17(14(2)23(13)19-6-4-3-5-18(19)22)20(25)12-27-21(26)15-7-9-16(24)10-8-15/h3-11,24H,12H2,1-2H3.
What are the key properties of [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 367.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2535434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).