1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C26H23NO3 — CID 139649325

IUPAC1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3cccc(NC4CCCCC4)c32)c2ccccc21
InChIInChI=1S/C26H23NO3/c28-25-18-11-4-5-12-19(18)26(30-25)20-13-6-7-15-22(20)29-23-16-8-14-21(24(23)26)27-17-9-2-1-3-10-17/h4-8,11-17,27H,1-3,9-10H2
InChIKeyNSGBHIRDPPLFKR-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.00
Rot. Bonds2

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

1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139649325) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139649325
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc3Oc3cccc(NC4CCCCC4)c32)c2ccccc21
InChIInChI=1S/C26H23NO3/c28-25-18-11-4-5-12-19(18)26(30-25)20-13-6-7-15-22(20)29-23-16-8-14-21(24(23)26)27-17-9-2-1-3-10-17/h4-8,11-17,27H,1-3,9-10H2
InChIKeyNSGBHIRDPPLFKR-UHFFFAOYSA-N
XLogP6.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70501176
1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761199
2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 59943366
tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate
CID 139620192
1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139719210
1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139660828
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
7'-anilino-2'-cyclohexyl-6'-methyl-1'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140509484
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139649325) is 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc3Oc3cccc(NC4CCCCC4)c32)c2ccccc21.
What is the InChIKey of 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NSGBHIRDPPLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-25-18-11-4-5-12-19(18)26(30-25)20-13-6-7-15-22(20)29-23-16-8-14-21(24(23)26)27-17-9-2-1-3-10-17/h4-8,11-17,27H,1-3,9-10H2.
What are the key properties of 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 397.47 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139649325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).