7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C29H24N2O3 — CID 139727183

IUPAC7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2
InChIInChI=1S/C29H24N2O3/c1-3-18-15-17(2)11-13-23(18)31-24-9-6-10-26-27(24)29(22-16-19(30)12-14-25(22)33-26)21-8-5-4-7-20(21)28(32)34-29/h4-16,31H,3,30H2,1-2H3
InChIKeyVUCQYJNUEIOMRK-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.45
Rot. Bonds3

About 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727183) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727183
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2
InChIInChI=1S/C29H24N2O3/c1-3-18-15-17(2)11-13-23(18)31-24-9-6-10-26-27(24)29(22-16-19(30)12-14-25(22)33-26)21-8-5-4-7-20(21)28(32)34-29/h4-16,31H,3,30H2,1-2H3
InChIKeyVUCQYJNUEIOMRK-UHFFFAOYSA-N
XLogP6.45
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7'-amino-1'-(2,4-diethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727154
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727157
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163
1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727144
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727183) is 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cc(C)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2.
What is the InChIKey of 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VUCQYJNUEIOMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-3-18-15-17(2)11-13-23(18)31-24-9-6-10-26-27(24)29(22-16-19(30)12-14-25(22)33-26)21-8-5-4-7-20(21)28(32)34-29/h4-16,31H,3,30H2,1-2H3.
What are the key properties of 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 448.52 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).