10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

C26H15F4NO4 — CID 53322454

IUPAC10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C26H15F4NO4/c1-31(2)12-4-8-15-17(10-12)34-24-14-6-5-13(32)9-11(14)3-7-16(24)26(15)19-18(25(33)35-26)20(27)22(29)23(30)21(19)28/h3-10,32H,1-2H3
InChIKeyLKABYIUBLPGRDH-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.74
Rot. Bonds1

About 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (PubChem CID 53322454) has the molecular formula C26H15F4NO4 and a molecular weight of 481.40 g/mol. Its IUPAC name is 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.

Molecular Properties

Compound Name10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
PubChem CID53322454
Molecular FormulaC26H15F4NO4
Molecular Weight481.40 g/mol
Exact Mass481.09
IUPAC Name10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C26H15F4NO4/c1-31(2)12-4-8-15-17(10-12)34-24-14-6-5-13(32)9-11(14)3-7-16(24)26(15)19-18(25(33)35-26)20(27)22(29)23(30)21(19)28/h3-10,32H,1-2H3
InChIKeyLKABYIUBLPGRDH-UHFFFAOYSA-N
XLogP5.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The IUPAC name of 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (CID 53322454) is 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.
What is the SMILES notation for 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The canonical SMILES for 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The InChIKey is LKABYIUBLPGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4NO4/c1-31(2)12-4-8-15-17(10-12)34-24-14-6-5-13(32)9-11(14)3-7-16(24)26(15)19-18(25(33)35-26)20(27)22(29)23(30)21(19)28/h3-10,32H,1-2H3.
What are the key properties of 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one has a molecular weight of 481.40 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-(dimethylamino)-4,5,6,7-tetrafluoro-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is sourced from PubChem (CID 53322454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).