ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C20H13F6NO4 — CID 10765734

IUPACethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F6NO4/c1-2-31-18(30)15-13-5-3-4-6-14(13)16(28)27(17(15)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,15H,2H2,1H3
InChIKeyFSOPOGFEUKBHHW-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.56
Rot. Bonds3

About ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10765734) has the molecular formula C20H13F6NO4 and a molecular weight of 445.32 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10765734
Molecular FormulaC20H13F6NO4
Molecular Weight445.32 g/mol
Exact Mass445.07
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F6NO4/c1-2-31-18(30)15-13-5-3-4-6-14(13)16(28)27(17(15)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,15H,2H2,1H3
InChIKeyFSOPOGFEUKBHHW-UHFFFAOYSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10765734) is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=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]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is FSOPOGFEUKBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO4/c1-2-31-18(30)15-13-5-3-4-6-14(13)16(28)27(17(15)29)12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h3-9,15H,2H2,1H3.
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 445.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10765734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).