2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid

C22H16F3NO5 — CID 90671537

IUPAC2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(COC3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1
InChIInChI=1S/C22H16F3NO5/c1-13-6-8-14(9-7-13)18-11-16(31-26-18)12-29-21(22(23,24)25)17(20(27)28)10-15-4-2-3-5-19(15)30-21/h2-11H,12H2,1H3,(H,27,28)
InChIKeyQVCWCYKPVFPFFV-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.99
Rot. Bonds5

About 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid

2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 90671537) has the molecular formula C22H16F3NO5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID90671537
Molecular FormulaC22H16F3NO5
Molecular Weight431.37 g/mol
Exact Mass431.10
IUPAC Name2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(COC3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1
InChIInChI=1S/C22H16F3NO5/c1-13-6-8-14(9-7-13)18-11-16(31-26-18)12-29-21(22(23,24)25)17(20(27)28)10-15-4-2-3-5-19(15)30-21/h2-11H,12H2,1H3,(H,27,28)
InChIKeyQVCWCYKPVFPFFV-UHFFFAOYSA-N
XLogP4.99
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 90671537) is 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid is Cc1ccc(-c2cc(COC3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is QVCWCYKPVFPFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO5/c1-13-6-8-14(9-7-13)18-11-16(31-26-18)12-29-21(22(23,24)25)17(20(27)28)10-15-4-2-3-5-19(15)30-21/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 431.37 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 90671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).