3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

C25H22O4 — CID 159193234

IUPAC3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(OCC(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H22O4/c1-15(2)14-27-17-9-11-21-23(13-17)28-22-12-16(3)8-10-20(22)25(21)19-7-5-4-6-18(19)24(26)29-25/h4-13,15H,14H2,1-3H3
InChIKeyIQPWIJGBRAIYSM-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.60
Rot. Bonds3

About 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 159193234) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID159193234
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(OCC(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H22O4/c1-15(2)14-27-17-9-11-21-23(13-17)28-22-12-16(3)8-10-20(22)25(21)19-7-5-4-6-18(19)24(26)29-25/h4-13,15H,14H2,1-3H3
InChIKeyIQPWIJGBRAIYSM-UHFFFAOYSA-N
XLogP5.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 161321595
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175118744

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 159193234) is 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc2c(c1)Oc1cc(OCC(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is IQPWIJGBRAIYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-15(2)14-27-17-9-11-21-23(13-17)28-22-12-16(3)8-10-20(22)25(21)19-7-5-4-6-18(19)24(26)29-25/h4-13,15H,14H2,1-3H3.
What are the key properties of 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 386.45 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 159193234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).