2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C36H38N2O3 — CID 139725934

IUPAC2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2
InChIInChI=1S/C36H38N2O3/c1-5-7-18-38(19-8-6-2)32-23-34-29(20-25(32)4)36(28-17-13-12-16-27(28)35(39)41-36)30-22-31(24(3)21-33(30)40-34)37-26-14-10-9-11-15-26/h9-17,20-23,37H,5-8,18-19H2,1-4H3
InChIKeyHTMOTVFBFYGOHK-UHFFFAOYSA-N
MW546.71 g/mol
LogP9.02
Rot. Bonds9

About 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139725934) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139725934
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC Name2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2
InChIInChI=1S/C36H38N2O3/c1-5-7-18-38(19-8-6-2)32-23-34-29(20-25(32)4)36(28-17-13-12-16-27(28)35(39)41-36)30-22-31(24(3)21-33(30)40-34)37-26-14-10-9-11-15-26/h9-17,20-23,37H,5-8,18-19H2,1-4H3
InChIKeyHTMOTVFBFYGOHK-UHFFFAOYSA-N
XLogP9.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
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
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139767825
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880562
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139725934) is 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(Nc3ccccc3)c(C)cc1O2.
What is the InChIKey of 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HTMOTVFBFYGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-5-7-18-38(19-8-6-2)32-23-34-29(20-25(32)4)36(28-17-13-12-16-27(28)35(39)41-36)30-22-31(24(3)21-33(30)40-34)37-26-14-10-9-11-15-26/h9-17,20-23,37H,5-8,18-19H2,1-4H3.
What are the key properties of 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 546.71 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139725934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).