3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C37H37F6N3O7 — CID 56645100

IUPAC3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCO)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C37H37F6N3O7/c1-5-45(33(50)36(38,39)40)27-18-29-25(15-20(27)3)35(26-16-21(4)28(19-30(26)52-29)46(6-2)34(51)37(41,42)43)24-17-22(11-12-23(24)32(49)53-35)31(48)44-13-9-7-8-10-14-47/h11-12,15-19,47H,5-10,13-14H2,1-4H3,(H,44,48)
InChIKeyNIWKJHBONQHMBX-UHFFFAOYSA-N
MW749.70 g/mol
LogP6.98
Rot. Bonds11

About 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 56645100) has the molecular formula C37H37F6N3O7 and a molecular weight of 749.70 g/mol. Its IUPAC name is 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID56645100
Molecular FormulaC37H37F6N3O7
Molecular Weight749.70 g/mol
Exact Mass749.25
IUPAC Name3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCO)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C37H37F6N3O7/c1-5-45(33(50)36(38,39)40)27-18-29-25(15-20(27)3)35(26-16-21(4)28(19-30(26)52-29)46(6-2)34(51)37(41,42)43)24-17-22(11-12-23(24)32(49)53-35)31(48)44-13-9-7-8-10-14-47/h11-12,15-19,47H,5-10,13-14H2,1-4H3,(H,44,48)
InChIKeyNIWKJHBONQHMBX-UHFFFAOYSA-N
XLogP6.98
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 56645100) is 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3ccc(C(=O)NCCCCCCO)cc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.
What is the InChIKey of 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is NIWKJHBONQHMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6N3O7/c1-5-45(33(50)36(38,39)40)27-18-29-25(15-20(27)3)35(26-16-21(4)28(19-30(26)52-29)46(6-2)34(51)37(41,42)43)24-17-22(11-12-23(24)32(49)53-35)31(48)44-13-9-7-8-10-14-47/h11-12,15-19,47H,5-10,13-14H2,1-4H3,(H,44,48).
What are the key properties of 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 749.70 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-N-(6-hydroxyhexyl)-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 56645100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).