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

C15H12F3NO4 — CID 59477843

IUPAC4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c1-2-23-14(22)11-7-19(8-12(11)15(16,17)18)10-5-3-9(4-6-10)13(20)21/h3-8H,2H2,1H3,(H,20,21)
InChIKeyVPVBKONVTJZPRC-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.37
Rot. Bonds4

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

4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 59477843) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid
PubChem CID59477843
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c1-2-23-14(22)11-7-19(8-12(11)15(16,17)18)10-5-3-9(4-6-10)13(20)21/h3-8H,2H2,1H3,(H,20,21)
InChIKeyVPVBKONVTJZPRC-UHFFFAOYSA-N
XLogP3.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 59477843) is 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid is CCOC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is VPVBKONVTJZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-2-23-14(22)11-7-19(8-12(11)15(16,17)18)10-5-3-9(4-6-10)13(20)21/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 327.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).