3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C35H35FN2O3 — CID 140880563

IUPAC3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1c(F)ccc(C)c1Nc1ccc2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H35FN2O3/c1-4-6-20-38(21-7-5-2)33-29(36)19-16-23(3)32(33)37-24-17-18-28-31(22-24)40-30-15-11-10-14-27(30)35(28)26-13-9-8-12-25(26)34(39)41-35/h8-19,22,37H,4-7,20-21H2,1-3H3
InChIKeyXCSQQODKTMZCPJ-UHFFFAOYSA-N
MW550.67 g/mol
LogP8.85
Rot. Bonds9

About 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140880563) has the molecular formula C35H35FN2O3 and a molecular weight of 550.67 g/mol. Its IUPAC name is 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140880563
Molecular FormulaC35H35FN2O3
Molecular Weight550.67 g/mol
Exact Mass550.26
IUPAC Name3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCN(CCCC)c1c(F)ccc(C)c1Nc1ccc2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H35FN2O3/c1-4-6-20-38(21-7-5-2)33-29(36)19-16-23(3)32(33)37-24-17-18-28-31(22-24)40-30-15-11-10-14-27(30)35(28)26-13-9-8-12-25(26)34(39)41-35/h8-19,22,37H,4-7,20-21H2,1-3H3
InChIKeyXCSQQODKTMZCPJ-UHFFFAOYSA-N
XLogP8.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880562
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
(3R)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386375
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386376
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'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934

Frequently Asked Questions

What is the IUPAC name of 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140880563) is 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCN(CCCC)c1c(F)ccc(C)c1Nc1ccc2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XCSQQODKTMZCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O3/c1-4-6-20-38(21-7-5-2)33-29(36)19-16-23(3)32(33)37-24-17-18-28-31(22-24)40-30-15-11-10-14-27(30)35(28)26-13-9-8-12-25(26)34(39)41-35/h8-19,22,37H,4-7,20-21H2,1-3H3.
What are the key properties of 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 550.67 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140880563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).