ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate

C20H13F6NO5 — CID 10504199

IUPACethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F6NO5/c1-2-32-17(30)18(31)14-6-4-3-5-13(14)15(28)27(16(18)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,31H,2H2,1H3
InChIKeySMNDKIMCWMBTLT-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.66
Rot. Bonds3

About ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10504199) has the molecular formula C20H13F6NO5 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10504199
Molecular FormulaC20H13F6NO5
Molecular Weight461.31 g/mol
Exact Mass461.07
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(O)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F6NO5/c1-2-32-17(30)18(31)14-6-4-3-5-13(14)15(28)27(16(18)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,31H,2H2,1H3
InChIKeySMNDKIMCWMBTLT-UHFFFAOYSA-N
XLogP3.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate (CID 10504199) is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate is CCOC(=O)C1(O)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is SMNDKIMCWMBTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO5/c1-2-32-17(30)18(31)14-6-4-3-5-13(14)15(28)27(16(18)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,31H,2H2,1H3.
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate?
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10504199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).