[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate

C19H17FN2O4 — CID 7758808

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(F)c3)c2C)no1
InChIInChI=1S/C19H17FN2O4/c1-11-7-16(13(3)22(11)18-8-12(2)26-21-18)17(23)10-25-19(24)14-5-4-6-15(20)9-14/h4-9H,10H2,1-3H3
InChIKeyYBTOPORMSWVVBC-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.57
Rot. Bonds5

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 7758808) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate
PubChem CID7758808
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(F)c3)c2C)no1
InChIInChI=1S/C19H17FN2O4/c1-11-7-16(13(3)22(11)18-8-12(2)26-21-18)17(23)10-25-19(24)14-5-4-6-15(20)9-14/h4-9H,10H2,1-3H3
InChIKeyYBTOPORMSWVVBC-UHFFFAOYSA-N
XLogP3.57
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
7-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610946
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998213
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632408
2-(3-Acetylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2536348
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2672202
2-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7998624
2-(3,4-Difluorophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 8496719
[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 24386480
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838950
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502567
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509340

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate (CID 7758808) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(F)c3)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is YBTOPORMSWVVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-11-7-16(13(3)22(11)18-8-12(2)26-21-18)17(23)10-25-19(24)14-5-4-6-15(20)9-14/h4-9H,10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 356.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 7758808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).