6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C37H40N2O3 — CID 14473074

IUPAC6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H40N2O3/c1-6-8-19-39(20-9-7-2)27-17-18-30-34(22-27)41-33-21-26(5)32(38-35-24(3)13-12-14-25(35)4)23-31(33)37(30)29-16-11-10-15-28(29)36(40)42-37/h10-18,21-23,38H,6-9,19-20H2,1-5H3
InChIKeyKWDMTJHNUVIRNI-UHFFFAOYSA-N
MW560.74 g/mol
LogP9.33
Rot. Bonds9

About 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14473074) has the molecular formula C37H40N2O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14473074
Molecular FormulaC37H40N2O3
Molecular Weight560.74 g/mol
Exact Mass560.30
IUPAC Name6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H40N2O3/c1-6-8-19-39(20-9-7-2)27-17-18-30-34(22-27)41-33-21-26(5)32(38-35-24(3)13-12-14-25(35)4)23-31(33)37(30)29-16-11-10-15-28(29)36(40)42-37/h10-18,21-23,38H,6-9,19-20H2,1-5H3
InChIKeyKWDMTJHNUVIRNI-UHFFFAOYSA-N
XLogP9.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882240
6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853

Frequently Asked Questions

What is the IUPAC name of 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14473074) is 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KWDMTJHNUVIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O3/c1-6-8-19-39(20-9-7-2)27-17-18-30-34(22-27)41-33-21-26(5)32(38-35-24(3)13-12-14-25(35)4)23-31(33)37(30)29-16-11-10-15-28(29)36(40)42-37/h10-18,21-23,38H,6-9,19-20H2,1-5H3.
What are the key properties of 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 560.74 g/mol, XLogP of 9.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14473074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).