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

C23H19F3O7 — CID 71452199

IUPACethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C23H19F3O7/c1-3-31-21(28)18-16(12-8-10-13(30-2)11-9-12)17-19(33-22(18,29)23(24,25)26)14-6-4-5-7-15(14)32-20(17)27/h4-11,16,18,29H,3H2,1-2H3
InChIKeyFQGPUYVMNXDMGB-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.76
Rot. Bonds4

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

ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate (PubChem CID 71452199) has the molecular formula C23H19F3O7 and a molecular weight of 464.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
PubChem CID71452199
Molecular FormulaC23H19F3O7
Molecular Weight464.39 g/mol
Exact Mass464.11
IUPAC Nameethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C23H19F3O7/c1-3-31-21(28)18-16(12-8-10-13(30-2)11-9-12)17-19(33-22(18,29)23(24,25)26)14-6-4-5-7-15(14)32-20(17)27/h4-11,16,18,29H,3H2,1-2H3
InChIKeyFQGPUYVMNXDMGB-UHFFFAOYSA-N
XLogP3.76
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate (CID 71452199) is ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1C(c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is FQGPUYVMNXDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O7/c1-3-31-21(28)18-16(12-8-10-13(30-2)11-9-12)17-19(33-22(18,29)23(24,25)26)14-6-4-5-7-15(14)32-20(17)27/h4-11,16,18,29H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate?
ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 464.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-(4-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 71452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).