1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C13H8F3NO5 — CID 59477642

IUPAC1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C13H8F3NO5/c14-13(15,16)9-5-17(4-8(9)12(21)22)6-1-2-7(11(19)20)10(18)3-6/h1-5,18H,(H,19,20)(H,21,22)
InChIKeyRXHHOWHOELYBLZ-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.60
Rot. Bonds3

About 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 59477642) has the molecular formula C13H8F3NO5 and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID59477642
Molecular FormulaC13H8F3NO5
Molecular Weight315.20 g/mol
Exact Mass315.04
IUPAC Name1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C13H8F3NO5/c14-13(15,16)9-5-17(4-8(9)12(21)22)6-1-2-7(11(19)20)10(18)3-6/h1-5,18H,(H,19,20)(H,21,22)
InChIKeyRXHHOWHOELYBLZ-UHFFFAOYSA-N
XLogP2.60
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 59477642) is 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)cc1O.
What is the InChIKey of 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is RXHHOWHOELYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5/c14-13(15,16)9-5-17(4-8(9)12(21)22)6-1-2-7(11(19)20)10(18)3-6/h1-5,18H,(H,19,20)(H,21,22).
What are the key properties of 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 315.20 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxy-3-hydroxyphenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 59477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).