N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C31H25F6N3O7 — CID 56644900

IUPACN-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCCCCCO)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C31H25F6N3O7/c32-30(33,34)27(44)39-17-6-9-20-23(14-17)46-24-15-18(40-28(45)31(35,36)37)7-10-21(24)29(20)22-13-16(5-8-19(22)26(43)47-29)25(42)38-11-3-1-2-4-12-41/h5-10,13-15,41H,1-4,11-12H2,(H,38,42)(H,39,44)(H,40,45)
InChIKeyPKISLIZJVLHJIB-UHFFFAOYSA-N
MW665.54 g/mol
LogP5.54
Rot. Bonds9

About N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 56644900) has the molecular formula C31H25F6N3O7 and a molecular weight of 665.54 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID56644900
Molecular FormulaC31H25F6N3O7
Molecular Weight665.54 g/mol
Exact Mass665.16
IUPAC NameN-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCCCCCO)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C31H25F6N3O7/c32-30(33,34)27(44)39-17-6-9-20-23(14-17)46-24-15-18(40-28(45)31(35,36)37)7-10-21(24)29(20)22-13-16(5-8-19(22)26(43)47-29)25(42)38-11-3-1-2-4-12-41/h5-10,13-15,41H,1-4,11-12H2,(H,38,42)(H,39,44)(H,40,45)
InChIKeyPKISLIZJVLHJIB-UHFFFAOYSA-N
XLogP5.54
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.54
LogP ≤ 55.54
H-Bond Donors ≤ 54
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 N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 56644900) is N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is O=C(NCCCCCCO)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21.
What is the InChIKey of N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is PKISLIZJVLHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O7/c32-30(33,34)27(44)39-17-6-9-20-23(14-17)46-24-15-18(40-28(45)31(35,36)37)7-10-21(24)29(20)22-13-16(5-8-19(22)26(43)47-29)25(42)38-11-3-1-2-4-12-41/h5-10,13-15,41H,1-4,11-12H2,(H,38,42)(H,39,44)(H,40,45).
What are the key properties of N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 665.54 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 56644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).