ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate

C19H16ClF3O6 — CID 102453025

IUPACethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2cccc(Cl)c2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3O6/c1-3-27-17(25)15-13(10-5-4-6-11(20)8-10)14-12(7-9(2)28-16(14)24)29-18(15,26)19(21,22)23/h4-8,13,15,26H,3H2,1-2H3
InChIKeyYFTUWXKTXZZPFQ-UHFFFAOYSA-N
MW432.78 g/mol
LogP3.56
Rot. Bonds3

About ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate

ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate (PubChem CID 102453025) has the molecular formula C19H16ClF3O6 and a molecular weight of 432.78 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
PubChem CID102453025
Molecular FormulaC19H16ClF3O6
Molecular Weight432.78 g/mol
Exact Mass432.06
IUPAC Nameethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
SMILESCCOC(=O)C1C(c2cccc(Cl)c2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3O6/c1-3-27-17(25)15-13(10-5-4-6-11(20)8-10)14-12(7-9(2)28-16(14)24)29-18(15,26)19(21,22)23/h4-8,13,15,26H,3H2,1-2H3
InChIKeyYFTUWXKTXZZPFQ-UHFFFAOYSA-N
XLogP3.56
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate with MolForge

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Related Compounds

dimethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322705
Ethyl 2-hydroxy-7-methyl-5-oxo-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
CID 102453017
Dimethyl 4-(4-chlorophenyl)-2,6-bis(hepta-fluoropropyl)-2,6-dihydroxytetrahydro-2h-pyran-3,5-dicarboxylate
CID 129751867
methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597869
methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447244
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447246
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447255
methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447265
methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447268
4-(3-Chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid
CID 174783032
3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate
CID 53386655
Ethyl 4-(4-chlorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4,6,7-tetrahydrocyclopenta[b]pyran-3-carboxylate
CID 101580762

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate (CID 102453025) is ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate is CCOC(=O)C1C(c2cccc(Cl)c2)c2c(cc(C)oc2=O)OC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is YFTUWXKTXZZPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O6/c1-3-27-17(25)15-13(10-5-4-6-11(20)8-10)14-12(7-9(2)28-16(14)24)29-18(15,26)19(21,22)23/h4-8,13,15,26H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate?
ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 432.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 102453025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).