3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C26H16N2O5 — CID 102199999

IUPAC3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(/N=C/c3ccccn3)cc21
InChIInChI=1S/C26H16N2O5/c29-17-5-8-21-23(12-17)32-24-13-18(30)6-9-22(24)26(21)20-7-4-15(11-19(20)25(31)33-26)28-14-16-3-1-2-10-27-16/h1-14,29-30H/b28-14+
InChIKeyYACINVSZZDLPKN-CCVNUDIWSA-N
MW436.42 g/mol
LogP4.81
Rot. Bonds2

About 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 102199999) has the molecular formula C26H16N2O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID102199999
Molecular FormulaC26H16N2O5
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(/N=C/c3ccccn3)cc21
InChIInChI=1S/C26H16N2O5/c29-17-5-8-21-23(12-17)32-24-13-18(30)6-9-22(24)26(21)20-7-4-15(11-19(20)25(31)33-26)28-14-16-3-1-2-10-27-16/h1-14,29-30H/b28-14+
InChIKeyYACINVSZZDLPKN-CCVNUDIWSA-N
XLogP4.81
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;1,3-thiazole
CID 21183513
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
CID 176541565
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 102199999) is 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(/N=C/c3ccccn3)cc21.
What is the InChIKey of 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YACINVSZZDLPKN-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H16N2O5/c29-17-5-8-21-23(12-17)32-24-13-18(30)6-9-22(24)26(21)20-7-4-15(11-19(20)25(31)33-26)28-14-16-3-1-2-10-27-16/h1-14,29-30H/b28-14+.
What are the key properties of 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 436.42 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 102199999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).