2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C33H39NO3 — CID 58544334

IUPAC2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1cc2c(cc1C)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H39NO3/c1-6-10-14-23-19-27-30(18-22(23)5)36-31-21-29(34(8-3)9-4)24(15-11-7-2)20-28(31)33(27)26-17-13-12-16-25(26)32(35)37-33/h12-13,16-21H,6-11,14-15H2,1-5H3
InChIKeyXNWFHCMOKYZZBK-UHFFFAOYSA-N
MW497.68 g/mol
LogP8.09
Rot. Bonds9

About 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58544334) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58544334
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCc1cc2c(cc1C)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H39NO3/c1-6-10-14-23-19-27-30(18-22(23)5)36-31-21-29(34(8-3)9-4)24(15-11-7-2)20-28(31)33(27)26-17-13-12-16-25(26)32(35)37-33/h12-13,16-21H,6-11,14-15H2,1-5H3
InChIKeyXNWFHCMOKYZZBK-UHFFFAOYSA-N
XLogP8.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide
CID 159749129
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 153394268
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343

Frequently Asked Questions

What is the IUPAC name of 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58544334) is 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCc1cc2c(cc1C)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XNWFHCMOKYZZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO3/c1-6-10-14-23-19-27-30(18-22(23)5)36-31-21-29(34(8-3)9-4)24(15-11-7-2)20-28(31)33(27)26-17-13-12-16-25(26)32(35)37-33/h12-13,16-21H,6-11,14-15H2,1-5H3.
What are the key properties of 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 497.68 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58544334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).