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

C27H20N2O3 — CID 139727176

IUPAC7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)cc1
InChIInChI=1S/C27H20N2O3/c1-16-9-12-18(13-10-16)29-22-7-4-8-24-25(22)27(21-15-17(28)11-14-23(21)31-24)20-6-3-2-5-19(20)26(30)32-27/h2-15,29H,28H2,1H3
InChIKeyNZVFAAWHNJCNAU-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.89
Rot. Bonds2

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

7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727176) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727176
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Name7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)cc1
InChIInChI=1S/C27H20N2O3/c1-16-9-12-18(13-10-16)29-22-7-4-8-24-25(22)27(21-15-17(28)11-14-23(21)31-24)20-6-3-2-5-19(20)26(30)32-27/h2-15,29H,28H2,1H3
InChIKeyNZVFAAWHNJCNAU-UHFFFAOYSA-N
XLogP5.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.89
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-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
7'-amino-1'-(2,4-diethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727154
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727157
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
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

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727176) is 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)cc1.
What is the InChIKey of 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NZVFAAWHNJCNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-16-9-12-18(13-10-16)29-22-7-4-8-24-25(22)27(21-15-17(28)11-14-23(21)31-24)20-6-3-2-5-19(20)26(30)32-27/h2-15,29H,28H2,1H3.
What are the key properties of 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 420.47 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).