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

C27H17F6NO6 — CID 10507186

IUPACethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(OC(=O)c2ccccc2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C27H17F6NO6/c1-2-39-24(38)25(40-22(36)15-8-4-3-5-9-15)20-11-7-6-10-19(20)21(35)34(23(25)37)18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h3-14H,2H2,1H3
InChIKeyWABNXCLCCSZDKG-UHFFFAOYSA-N
MW565.42 g/mol
LogP5.53
Rot. Bonds5

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

ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10507186) has the molecular formula C27H17F6NO6 and a molecular weight of 565.42 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10507186
Molecular FormulaC27H17F6NO6
Molecular Weight565.42 g/mol
Exact Mass565.10
IUPAC Nameethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCCOC(=O)C1(OC(=O)c2ccccc2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C27H17F6NO6/c1-2-39-24(38)25(40-22(36)15-8-4-3-5-9-15)20-11-7-6-10-19(20)21(35)34(23(25)37)18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h3-14H,2H2,1H3
InChIKeyWABNXCLCCSZDKG-UHFFFAOYSA-N
XLogP5.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10507186) is ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate is CCOC(=O)C1(OC(=O)c2ccccc2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is WABNXCLCCSZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6NO6/c1-2-39-24(38)25(40-22(36)15-8-4-3-5-9-15)20-11-7-6-10-19(20)21(35)34(23(25)37)18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate?
ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 565.42 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10507186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).