3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H17NO4 — CID 118336632

IUPAC3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)C1(OC2=O)c2ccc(C)cc2Oc2cc(N)ccc21
InChIInChI=1S/C22H17NO4/c1-12-3-7-16-19(9-12)26-20-10-13(23)4-8-17(20)22(16)18-11-14(25-2)5-6-15(18)21(24)27-22/h3-11H,23H2,1-2H3
InChIKeySBGAFKCTZQJTDU-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.15
Rot. Bonds1

About 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 118336632) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID118336632
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)C1(OC2=O)c2ccc(C)cc2Oc2cc(N)ccc21
InChIInChI=1S/C22H17NO4/c1-12-3-7-16-19(9-12)26-20-10-13(23)4-8-17(20)22(16)18-11-14(25-2)5-6-15(18)21(24)27-22/h3-11H,23H2,1-2H3
InChIKeySBGAFKCTZQJTDU-UHFFFAOYSA-N
XLogP4.15
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 135302676
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
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'-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

Frequently Asked Questions

What is the IUPAC name of 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 118336632) is 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccc2c(c1)C1(OC2=O)c2ccc(C)cc2Oc2cc(N)ccc21.
What is the InChIKey of 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is SBGAFKCTZQJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-12-3-7-16-19(9-12)26-20-10-13(23)4-8-17(20)22(16)18-11-14(25-2)5-6-15(18)21(24)27-22/h3-11H,23H2,1-2H3.
What are the key properties of 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 359.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 118336632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).