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

C24H24FNO4 — CID 7891305

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1cc(C)n(CCc2ccc(F)cc2)c1C
InChIInChI=1S/C24H24FNO4/c1-16-14-21(17(2)26(16)13-12-18-8-10-19(25)11-9-18)22(27)15-30-24(28)20-6-4-5-7-23(20)29-3/h4-11,14H,12-13,15H2,1-3H3
InChIKeyPJXUDFAJRKHCSB-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.54
Rot. Bonds8

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

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7891305) 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-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
PubChem CID7891305
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-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1cc(C)n(CCc2ccc(F)cc2)c1C
InChIInChI=1S/C24H24FNO4/c1-16-14-21(17(2)26(16)13-12-18-8-10-19(25)11-9-18)22(27)15-30-24(28)20-6-4-5-7-23(20)29-3/h4-11,14H,12-13,15H2,1-3H3
InChIKeyPJXUDFAJRKHCSB-UHFFFAOYSA-N
XLogP4.54
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
[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-hydroxy-4-methylbenzoate
CID 3545417
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909063
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] 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-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38699897
[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] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529619
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate (CID 7891305) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)c1cc(C)n(CCc2ccc(F)cc2)c1C.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is PJXUDFAJRKHCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-16-14-21(17(2)26(16)13-12-18-8-10-19(25)11-9-18)22(27)15-30-24(28)20-6-4-5-7-23(20)29-3/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 409.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 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-methoxybenzoate is sourced from PubChem (CID 7891305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).