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

C24H24FNO4 — CID 3545417

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c(O)c1
InChIInChI=1S/C24H24FNO4/c1-15-4-9-20(22(27)12-15)24(29)30-14-23(28)21-13-16(2)26(17(21)3)11-10-18-5-7-19(25)8-6-18/h4-9,12-13,27H,10-11,14H2,1-3H3
InChIKeyDKDFULFOVZMUTE-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.54
Rot. Bonds7

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

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 3545417) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID3545417
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c(O)c1
InChIInChI=1S/C24H24FNO4/c1-15-4-9-20(22(27)12-15)24(29)30-14-23(28)21-13-16(2)26(17(21)3)11-10-18-5-7-19(25)8-6-18/h4-9,12-13,27H,10-11,14H2,1-3H3
InChIKeyDKDFULFOVZMUTE-UHFFFAOYSA-N
XLogP4.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4312921
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4543493
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 3293999
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870750
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
CID 167783890
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602254

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 3545417) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c(O)c1.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is DKDFULFOVZMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-15-4-9-20(22(27)12-15)24(29)30-14-23(28)21-13-16(2)26(17(21)3)11-10-18-5-7-19(25)8-6-18/h4-9,12-13,27H,10-11,14H2,1-3H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 409.46 g/mol, XLogP of 4.54, 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] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 3545417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).