4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid

C15H12F3NO5 — CID 59477833

IUPAC4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOC(=O)c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO5/c1-2-24-14(23)10-6-19(7-11(10)15(16,17)18)8-3-4-9(13(21)22)12(20)5-8/h3-7,20H,2H2,1H3,(H,21,22)
InChIKeyUKZMVCFJINJDIC-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.08
Rot. Bonds4

About 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid

4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477833) has the molecular formula C15H12F3NO5 and a molecular weight of 343.26 g/mol. Its IUPAC name is 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477833
Molecular FormulaC15H12F3NO5
Molecular Weight343.26 g/mol
Exact Mass343.07
IUPAC Name4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOC(=O)c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO5/c1-2-24-14(23)10-6-19(7-11(10)15(16,17)18)8-3-4-9(13(21)22)12(20)5-8/h3-7,20H,2H2,1H3,(H,21,22)
InChIKeyUKZMVCFJINJDIC-UHFFFAOYSA-N
XLogP3.08
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59477833) is 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid is CCOC(=O)c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is UKZMVCFJINJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO5/c1-2-24-14(23)10-6-19(7-11(10)15(16,17)18)8-3-4-9(13(21)22)12(20)5-8/h3-7,20H,2H2,1H3,(H,21,22).
What are the key properties of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 343.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).