3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H22N2O9 — CID 87893901

IUPAC3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc32)c2ccccc21
InChIInChI=1S/C34H22N2O9/c37-33-27-3-1-2-4-28(27)34(45-33)29-15-13-25(42-19-21-5-9-23(10-6-21)35(38)39)17-31(29)44-32-18-26(14-16-30(32)34)43-20-22-7-11-24(12-8-22)36(40)41/h1-18H,19-20H2
InChIKeyVQNXIAZDMCPNFW-UHFFFAOYSA-N
MW602.56 g/mol
LogP7.23
Rot. Bonds8

About 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 87893901) has the molecular formula C34H22N2O9 and a molecular weight of 602.56 g/mol. Its IUPAC name is 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID87893901
Molecular FormulaC34H22N2O9
Molecular Weight602.56 g/mol
Exact Mass602.13
IUPAC Name3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc32)c2ccccc21
InChIInChI=1S/C34H22N2O9/c37-33-27-3-1-2-4-28(27)34(45-33)29-15-13-25(42-19-21-5-9-23(10-6-21)35(38)39)17-31(29)44-32-18-26(14-16-30(32)34)43-20-22-7-11-24(12-8-22)36(40)41/h1-18H,19-20H2
InChIKeyVQNXIAZDMCPNFW-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',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845
1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139852038
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
CID 132537982
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 87893901) is 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VQNXIAZDMCPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O9/c37-33-27-3-1-2-4-28(27)34(45-33)29-15-13-25(42-19-21-5-9-23(10-6-21)35(38)39)17-31(29)44-32-18-26(14-16-30(32)34)43-20-22-7-11-24(12-8-22)36(40)41/h1-18H,19-20H2.
What are the key properties of 3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis[(4-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[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 87893901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).