(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C35H30F3N3O9 — CID 58058111

IUPAC(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C35H30F3N3O9/c1-6-39(19(5)42)25-15-27-23(12-17(25)3)34(24-13-18(4)26(16-28(24)48-27)40(7-2)33(47)35(36,37)38)22-14-20(8-9-21(22)32(46)49-34)31(45)50-41-29(43)10-11-30(41)44/h8-9,12-16H,6-7,10-11H2,1-5H3
InChIKeyIEXCDEHKQWUJIE-UHFFFAOYSA-N
MW693.63 g/mol
LogP5.38
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 58058111) has the molecular formula C35H30F3N3O9 and a molecular weight of 693.63 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID58058111
Molecular FormulaC35H30F3N3O9
Molecular Weight693.63 g/mol
Exact Mass693.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C35H30F3N3O9/c1-6-39(19(5)42)25-15-27-23(12-17(25)3)34(24-13-18(4)26(16-28(24)48-27)40(7-2)33(47)35(36,37)38)22-14-20(8-9-21(22)32(46)49-34)31(45)50-41-29(43)10-11-30(41)44/h8-9,12-16H,6-7,10-11H2,1-5H3
InChIKeyIEXCDEHKQWUJIE-UHFFFAOYSA-N
XLogP5.38
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 58058111) is (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is CCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is IEXCDEHKQWUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O9/c1-6-39(19(5)42)25-15-27-23(12-17(25)3)34(24-13-18(4)26(16-28(24)48-27)40(7-2)33(47)35(36,37)38)22-14-20(8-9-21(22)32(46)49-34)31(45)50-41-29(43)10-11-30(41)44/h8-9,12-16H,6-7,10-11H2,1-5H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 693.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 58058111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).