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

C20H19FN2O4 — CID 9386908

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)c(F)c3)c2C)no1
InChIInChI=1S/C20H19FN2O4/c1-11-5-6-15(9-17(11)21)20(25)26-10-18(24)16-7-12(2)23(14(16)4)19-8-13(3)27-22-19/h5-9H,10H2,1-4H3
InChIKeyPDVLMAZBIGAXPN-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.88
Rot. Bonds5

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

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386908) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386908
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)c(F)c3)c2C)no1
InChIInChI=1S/C20H19FN2O4/c1-11-5-6-15(9-17(11)21)20(25)26-10-18(24)16-7-12(2)23(14(16)4)19-8-13(3)27-22-19/h5-9H,10H2,1-4H3
InChIKeyPDVLMAZBIGAXPN-UHFFFAOYSA-N
XLogP3.88
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.88
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] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386908) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)c(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-fluoro-4-methylbenzoate?
The InChIKey is PDVLMAZBIGAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-11-5-6-15(9-17(11)21)20(25)26-10-18(24)16-7-12(2)23(14(16)4)19-8-13(3)27-22-19/h5-9H,10H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 370.38 g/mol, XLogP of 3.88, 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-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).