ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate

C22H16F4O6 — CID 71461171

IUPACethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C22H16F4O6/c1-2-30-20(28)17-15(11-7-9-12(23)10-8-11)16-18(32-21(17,29)22(24,25)26)13-5-3-4-6-14(13)31-19(16)27/h3-10,15,17,29H,2H2,1H3
InChIKeyPOWFXANMMZEXFC-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.89
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate (PubChem CID 71461171) has the molecular formula C22H16F4O6 and a molecular weight of 452.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
PubChem CID71461171
Molecular FormulaC22H16F4O6
Molecular Weight452.36 g/mol
Exact Mass452.09
IUPAC Nameethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C22H16F4O6/c1-2-30-20(28)17-15(11-7-9-12(23)10-8-11)16-18(32-21(17,29)22(24,25)26)13-5-3-4-6-14(13)31-19(16)27/h3-10,15,17,29H,2H2,1H3
InChIKeyPOWFXANMMZEXFC-UHFFFAOYSA-N
XLogP3.89
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate 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 ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate (CID 71461171) is ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1C(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is POWFXANMMZEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O6/c1-2-30-20(28)17-15(11-7-9-12(23)10-8-11)16-18(32-21(17,29)22(24,25)26)13-5-3-4-6-14(13)31-19(16)27/h3-10,15,17,29H,2H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 452.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 71461171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).