ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate

C15H9Cl2F3O4 — CID 13021482

IUPACethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)oc(Cl)c(Cl)c1=O
InChIInChI=1S/C15H9Cl2F3O4/c1-2-23-14(22)9-11(21)10(16)13(17)24-12(9)7-4-3-5-8(6-7)15(18,19)20/h3-6H,2H2,1H3
InChIKeyKGCRMLQDXNUZCP-UHFFFAOYSA-N
MW381.13 g/mol
LogP4.81
Rot. Bonds3

About ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate

ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate (PubChem CID 13021482) has the molecular formula C15H9Cl2F3O4 and a molecular weight of 381.13 g/mol. Its IUPAC name is ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate
PubChem CID13021482
Molecular FormulaC15H9Cl2F3O4
Molecular Weight381.13 g/mol
Exact Mass379.98
IUPAC Nameethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)oc(Cl)c(Cl)c1=O
InChIInChI=1S/C15H9Cl2F3O4/c1-2-23-14(22)9-11(21)10(16)13(17)24-12(9)7-4-3-5-8(6-7)15(18,19)20/h3-6H,2H2,1H3
InChIKeyKGCRMLQDXNUZCP-UHFFFAOYSA-N
XLogP4.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate?
The IUPAC name of ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate (CID 13021482) is ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate is CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)oc(Cl)c(Cl)c1=O.
What is the InChIKey of ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate?
The InChIKey is KGCRMLQDXNUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3O4/c1-2-23-14(22)9-11(21)10(16)13(17)24-12(9)7-4-3-5-8(6-7)15(18,19)20/h3-6H,2H2,1H3.
What are the key properties of ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate?
ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate has a molecular weight of 381.13 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]pyran-3-carboxylate is sourced from PubChem (CID 13021482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).