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

C16H10Cl2F3NO5 — CID 1478555

IUPACethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2Cl)c(=O)oc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO5/c1-2-26-14(24)9-6-11(15(25)27-12(9)16(19,20)21)22-13(23)8-4-3-7(17)5-10(8)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyCTXBXQARMVQXTO-UHFFFAOYSA-N
MW424.16 g/mol
LogP4.39
Rot. Bonds4

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

ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (PubChem CID 1478555) has the molecular formula C16H10Cl2F3NO5 and a molecular weight of 424.16 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
PubChem CID1478555
Molecular FormulaC16H10Cl2F3NO5
Molecular Weight424.16 g/mol
Exact Mass422.99
IUPAC Nameethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2Cl)c(=O)oc1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO5/c1-2-26-14(24)9-6-11(15(25)27-12(9)16(19,20)21)22-13(23)8-4-3-7(17)5-10(8)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyCTXBXQARMVQXTO-UHFFFAOYSA-N
XLogP4.39
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (CID 1478555) is ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2Cl)c(=O)oc1C(F)(F)F.
What is the InChIKey of ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The InChIKey is CTXBXQARMVQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO5/c1-2-26-14(24)9-6-11(15(25)27-12(9)16(19,20)21)22-13(23)8-4-3-7(17)5-10(8)18/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate has a molecular weight of 424.16 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is sourced from PubChem (CID 1478555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).