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

C31H28N2O3 — CID 139727163

IUPAC7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCc1c(C)ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)c1C
InChIInChI=1S/C31H28N2O3/c1-4-8-21-18(2)13-15-25(19(21)3)33-26-11-7-12-28-29(26)31(24-17-20(32)14-16-27(24)35-28)23-10-6-5-9-22(23)30(34)36-31/h5-7,9-17,33H,4,8,32H2,1-3H3
InChIKeyOSRYYBWDPIVWHE-UHFFFAOYSA-N
MW476.58 g/mol
LogP7.15
Rot. Bonds4

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

7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727163) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727163
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCc1c(C)ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)c1C
InChIInChI=1S/C31H28N2O3/c1-4-8-21-18(2)13-15-25(19(21)3)33-26-11-7-12-28-29(26)31(24-17-20(32)14-16-27(24)35-28)23-10-6-5-9-22(23)30(34)36-31/h5-7,9-17,33H,4,8,32H2,1-3H3
InChIKeyOSRYYBWDPIVWHE-UHFFFAOYSA-N
XLogP7.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.15
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'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727157
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
7'-amino-1'-(2,4-diethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727154
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
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
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
6'-(diethylamino)-1'-(2-fluoroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139769566
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727163) is 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCc1c(C)ccc(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2cc(N)ccc2O3)c1C.
What is the InChIKey of 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OSRYYBWDPIVWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-4-8-21-18(2)13-15-25(19(21)3)33-26-11-7-12-28-29(26)31(24-17-20(32)14-16-27(24)35-28)23-10-6-5-9-22(23)30(34)36-31/h5-7,9-17,33H,4,8,32H2,1-3H3.
What are the key properties of 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 476.58 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).