[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate

C17H8F4O4 — CID 7750810

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
SMILESO=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1F
InChIInChI=1S/C17H8F4O4/c18-13-4-2-1-3-11(13)16(23)24-9-5-6-10-12(17(19,20)21)8-15(22)25-14(10)7-9/h1-8H
InChIKeyAOXDHGXDAVRTQM-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.17
Rot. Bonds2

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate (PubChem CID 7750810) has the molecular formula C17H8F4O4 and a molecular weight of 352.24 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
PubChem CID7750810
Molecular FormulaC17H8F4O4
Molecular Weight352.24 g/mol
Exact Mass352.04
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
SMILESO=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1F
InChIInChI=1S/C17H8F4O4/c18-13-4-2-1-3-11(13)16(23)24-9-5-6-10-12(17(19,20)21)8-15(22)25-14(10)7-9/h1-8H
InChIKeyAOXDHGXDAVRTQM-UHFFFAOYSA-N
XLogP4.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate 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-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate (CID 7750810) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate is O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1F.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate?
The InChIKey is AOXDHGXDAVRTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4O4/c18-13-4-2-1-3-11(13)16(23)24-9-5-6-10-12(17(19,20)21)8-15(22)25-14(10)7-9/h1-8H.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate has a molecular weight of 352.24 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate is sourced from PubChem (CID 7750810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).