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

C31H27F3N2O7 — CID 58058097

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

3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 58058097) has the molecular formula C31H27F3N2O7 and a molecular weight of 596.56 g/mol. Its IUPAC name is 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

• Compound Name: 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
• PubChem CID: 58058097
• Molecular Formula: C31H27F3N2O7
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.18
• IUPAC Name: 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
• SMILES: CCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)O)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
• InChI: InChI=1S/C31H27F3N2O7/c1-6-35(17(5)37)23-13-25-21(10-15(23)3)30(20-12-18(27(38)39)8-9-19(20)28(40)43-30)22-11-16(4)24(14-26(22)42-25)36(7-2)29(41)31(32,33)34/h8-14H,6-7H2,1-5H3,(H,38,39)
• InChIKey: MVFLMLLCNUHNNL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?

The IUPAC name of 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 58058097) is 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

What is the SMILES notation for 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?

The canonical SMILES for 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is CCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)O)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.

What is the InChIKey of 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?

The InChIKey is MVFLMLLCNUHNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O7/c1-6-35(17(5)37)23-13-25-21(10-15(23)3)30(20-12-18(27(38)39)8-9-19(20)28(40)43-30)22-11-16(4)24(14-26(22)42-25)36(7-2)29(41)31(32,33)34/h8-14H,6-7H2,1-5H3,(H,38,39).

What are the key properties of 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?

3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 596.56 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 58058097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).