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

C26H28FNO3 — CID 3293999

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(C(C)C)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C26H28FNO3/c1-17(2)21-7-9-22(10-8-21)26(30)31-16-25(29)24-15-18(3)28(19(24)4)14-13-20-5-11-23(27)12-6-20/h5-12,15,17H,13-14,16H2,1-4H3
InChIKeyJQMPTXUXAKSJBB-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.65
Rot. Bonds8

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

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 3293999) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID3293999
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(C(C)C)cc2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C26H28FNO3/c1-17(2)21-7-9-22(10-8-21)26(30)31-16-25(29)24-15-18(3)28(19(24)4)14-13-20-5-11-23(27)12-6-20/h5-12,15,17H,13-14,16H2,1-4H3
InChIKeyJQMPTXUXAKSJBB-UHFFFAOYSA-N
XLogP5.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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] 2-methoxybenzoate
CID 7891305
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 3545417
[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] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676659
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602254
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 3293999) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(C(C)C)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-propan-2-ylbenzoate?
The InChIKey is JQMPTXUXAKSJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-17(2)21-7-9-22(10-8-21)26(30)31-16-25(29)24-15-18(3)28(19(24)4)14-13-20-5-11-23(27)12-6-20/h5-12,15,17H,13-14,16H2,1-4H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 421.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-propan-2-ylbenzoate is sourced from PubChem (CID 3293999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).