3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H22N2O9 — CID 57134475

IUPAC3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(OCc4ccccc4[N+](=O)[O-])cc3Oc3cc(OCc4ccccc4[N+](=O)[O-])ccc32)c2ccccc21
InChIInChI=1S/C34H22N2O9/c37-33-25-9-3-4-10-26(25)34(45-33)27-15-13-23(42-19-21-7-1-5-11-29(21)35(38)39)17-31(27)44-32-18-24(14-16-28(32)34)43-20-22-8-2-6-12-30(22)36(40)41/h1-18H,19-20H2
InChIKeyRSVOHKKSXFDRJJ-UHFFFAOYSA-N
MW602.56 g/mol
LogP7.23
Rot. Bonds8

About 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 57134475) has the molecular formula C34H22N2O9 and a molecular weight of 602.56 g/mol. Its IUPAC name is 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID57134475
Molecular FormulaC34H22N2O9
Molecular Weight602.56 g/mol
Exact Mass602.13
IUPAC Name3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(OCc4ccccc4[N+](=O)[O-])cc3Oc3cc(OCc4ccccc4[N+](=O)[O-])ccc32)c2ccccc21
InChIInChI=1S/C34H22N2O9/c37-33-25-9-3-4-10-26(25)34(45-33)27-15-13-23(42-19-21-7-1-5-11-29(21)35(38)39)17-31(27)44-32-18-24(14-16-28(32)34)43-20-22-8-2-6-12-30(22)36(40)41/h1-18H,19-20H2
InChIKeyRSVOHKKSXFDRJJ-UHFFFAOYSA-N
XLogP7.23
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
CID 10796219
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
CID 132537982
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 57134475) is 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(OCc4ccccc4[N+](=O)[O-])cc3Oc3cc(OCc4ccccc4[N+](=O)[O-])ccc32)c2ccccc21.
What is the InChIKey of 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RSVOHKKSXFDRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O9/c37-33-25-9-3-4-10-26(25)34(45-33)27-15-13-23(42-19-21-7-1-5-11-29(21)35(38)39)17-31(27)44-32-18-24(14-16-28(32)34)43-20-22-8-2-6-12-30(22)36(40)41/h1-18H,19-20H2.
What are the key properties of 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 602.56 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 57134475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).