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

C22H20FNO4 — CID 7890602

IUPAC[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c1-14-11-19(15(2)24(14)12-16-7-9-17(23)10-8-16)21(26)13-28-22(27)18-5-3-4-6-20(18)25/h3-11,25H,12-13H2,1-2H3
InChIKeyUQTJOSRVRZXHLI-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.04
Rot. Bonds6

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

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 7890602) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID7890602
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c1-14-11-19(15(2)24(14)12-16-7-9-17(23)10-8-16)21(26)13-28-22(27)18-5-3-4-6-20(18)25/h3-11,25H,12-13H2,1-2H3
InChIKeyUQTJOSRVRZXHLI-UHFFFAOYSA-N
XLogP4.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (CID 7890602) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is UQTJOSRVRZXHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-14-11-19(15(2)24(14)12-16-7-9-17(23)10-8-16)21(26)13-28-22(27)18-5-3-4-6-20(18)25/h3-11,25H,12-13H2,1-2H3.
What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 381.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 7890602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).