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

C23H22FNO4 — CID 2534686

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-15-13-21(16(2)25(15)12-11-17-3-7-19(24)8-4-17)22(27)14-29-23(28)18-5-9-20(26)10-6-18/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyQWUPOAAMCCUMBP-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.23
Rot. Bonds7

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

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2534686) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2534686
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-15-13-21(16(2)25(15)12-11-17-3-7-19(24)8-4-17)22(27)14-29-23(28)18-5-9-20(26)10-6-18/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyQWUPOAAMCCUMBP-UHFFFAOYSA-N
XLogP4.23
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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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
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
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[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
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[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
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[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
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[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
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[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 2534686) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is QWUPOAAMCCUMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-15-13-21(16(2)25(15)12-11-17-3-7-19(24)8-4-17)22(27)14-29-23(28)18-5-9-20(26)10-6-18/h3-10,13,26H,11-12,14H2,1-2H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 395.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2534686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).