methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate

C13H10F3NO5 — CID 162416011

IUPACmethyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)NC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO5/c1-21-12(20)8-9(17-11(19)10(8)18)6-2-4-7(5-3-6)22-13(14,15)16/h2-5,9,18H,1H3,(H,17,19)
InChIKeyLRLYUUZYEZCERE-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.74
Rot. Bonds3

About methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate

methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate (PubChem CID 162416011) has the molecular formula C13H10F3NO5 and a molecular weight of 317.22 g/mol. Its IUPAC name is methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate
PubChem CID162416011
Molecular FormulaC13H10F3NO5
Molecular Weight317.22 g/mol
Exact Mass317.05
IUPAC Namemethyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)NC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO5/c1-21-12(20)8-9(17-11(19)10(8)18)6-2-4-7(5-3-6)22-13(14,15)16/h2-5,9,18H,1H3,(H,17,19)
InChIKeyLRLYUUZYEZCERE-UHFFFAOYSA-N
XLogP1.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate (CID 162416011) is methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate is COC(=O)C1=C(O)C(=O)NC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate?
The InChIKey is LRLYUUZYEZCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5/c1-21-12(20)8-9(17-11(19)10(8)18)6-2-4-7(5-3-6)22-13(14,15)16/h2-5,9,18H,1H3,(H,17,19).
What are the key properties of methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate?
methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 162416011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).