1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C22H20F3NO3 — CID 69230086

IUPAC1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-4-29-20-10-9-15(12-18(20)22(23,24)25)16-7-5-6-8-19(16)26-13(2)11-17(14(26)3)21(27)28/h5-12H,4H2,1-3H3,(H,27,28)
InChIKeyJCPUXUNYSDJGGW-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.88
Rot. Bonds5

About 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69230086) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69230086
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-4-29-20-10-9-15(12-18(20)22(23,24)25)16-7-5-6-8-19(16)26-13(2)11-17(14(26)3)21(27)28/h5-12H,4H2,1-3H3,(H,27,28)
InChIKeyJCPUXUNYSDJGGW-UHFFFAOYSA-N
XLogP5.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69230086) is 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCOc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JCPUXUNYSDJGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-4-29-20-10-9-15(12-18(20)22(23,24)25)16-7-5-6-8-19(16)26-13(2)11-17(14(26)3)21(27)28/h5-12H,4H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 403.40 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69230086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).