3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one

C24H22N2O3 — CID 135302676

IUPAC3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)OC21c2ccc(N)cc2Oc2cc(N)ccc21
InChIInChI=1S/C24H22N2O3/c1-23(2,3)13-4-7-17-16(10-13)22(27)29-24(17)18-8-5-14(25)11-20(18)28-21-12-15(26)6-9-19(21)24/h4-12H,25-26H2,1-3H3
InChIKeyOMOSLNOWRAXLCK-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.72
Rot. Bonds

About 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 135302676) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID135302676
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)OC21c2ccc(N)cc2Oc2cc(N)ccc21
InChIInChI=1S/C24H22N2O3/c1-23(2,3)13-4-7-17-16(10-13)22(27)29-24(17)18-8-5-14(25)11-20(18)28-21-12-15(26)6-9-19(21)24/h4-12H,25-26H2,1-3H3
InChIKeyOMOSLNOWRAXLCK-UHFFFAOYSA-N
XLogP4.72
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
CID 134240591
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118336632
3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
CID 175150423
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 153386911
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143

Frequently Asked Questions

What is the IUPAC name of 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 135302676) is 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)(C)c1ccc2c(c1)C(=O)OC21c2ccc(N)cc2Oc2cc(N)ccc21.
What is the InChIKey of 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OMOSLNOWRAXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-23(2,3)13-4-7-17-16(10-13)22(27)29-24(17)18-8-5-14(25)11-20(18)28-21-12-15(26)6-9-19(21)24/h4-12H,25-26H2,1-3H3.
What are the key properties of 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 386.45 g/mol, XLogP of 4.72, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 135302676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).