3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one

C18H17F4NO3 — CID 67767152

IUPAC3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one
SMILESCCC1(n2c(-c3ccc(F)cc3)ccc2C(F)(F)F)C(=O)OCCC1O
InChIInChI=1S/C18H17F4NO3/c1-2-17(15(24)9-10-26-16(17)25)23-13(7-8-14(23)18(20,21)22)11-3-5-12(19)6-4-11/h3-8,15,24H,2,9-10H2,1H3
InChIKeyTZIZVAQYYHYOBI-UHFFFAOYSA-N
MW371.33 g/mol
LogP3.73
Rot. Bonds3

About 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one

3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one (PubChem CID 67767152) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one
PubChem CID67767152
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one
SMILESCCC1(n2c(-c3ccc(F)cc3)ccc2C(F)(F)F)C(=O)OCCC1O
InChIInChI=1S/C18H17F4NO3/c1-2-17(15(24)9-10-26-16(17)25)23-13(7-8-14(23)18(20,21)22)11-3-5-12(19)6-4-11/h3-8,15,24H,2,9-10H2,1H3
InChIKeyTZIZVAQYYHYOBI-UHFFFAOYSA-N
XLogP3.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one?
The IUPAC name of 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one (CID 67767152) is 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one?
The canonical SMILES for 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one is CCC1(n2c(-c3ccc(F)cc3)ccc2C(F)(F)F)C(=O)OCCC1O.
What is the InChIKey of 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one?
The InChIKey is TZIZVAQYYHYOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO3/c1-2-17(15(24)9-10-26-16(17)25)23-13(7-8-14(23)18(20,21)22)11-3-5-12(19)6-4-11/h3-8,15,24H,2,9-10H2,1H3.
What are the key properties of 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one?
3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one has a molecular weight of 371.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrrol-1-yl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67767152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).