[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate

C19H16F2N2O4 — CID 2555175

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C19H16F2N2O4/c1-10-6-15(12(3)23(10)18-7-11(2)27-22-18)17(24)9-26-19(25)14-5-4-13(20)8-16(14)21/h4-8H,9H2,1-3H3
InChIKeyJGUVFWJJUCKMHG-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.71
Rot. Bonds5

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2555175) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2555175
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C19H16F2N2O4/c1-10-6-15(12(3)23(10)18-7-11(2)27-22-18)17(24)9-26-19(25)14-5-4-13(20)8-16(14)21/h4-8H,9H2,1-3H3
InChIKeyJGUVFWJJUCKMHG-UHFFFAOYSA-N
XLogP3.71
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] 2,4-difluorobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate (CID 2555175) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(F)cc3F)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is JGUVFWJJUCKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c1-10-6-15(12(3)23(10)18-7-11(2)27-22-18)17(24)9-26-19(25)14-5-4-13(20)8-16(14)21/h4-8H,9H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 374.34 g/mol, XLogP of 3.71, 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] 2,4-difluorobenzoate is sourced from PubChem (CID 2555175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).