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

C29H23ClN2O3 — CID 139727157

IUPAC7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCc1cc(Cl)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2
InChIInChI=1S/C29H23ClN2O3/c1-2-6-17-15-18(30)11-13-23(17)32-24-9-5-10-26-27(24)29(22-16-19(31)12-14-25(22)34-26)21-8-4-3-7-20(21)28(33)35-29/h3-5,7-16,32H,2,6,31H2,1H3
InChIKeyDTUKZLUWTOEJOO-UHFFFAOYSA-N
MW482.97 g/mol
LogP7.19
Rot. Bonds4

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

7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727157) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727157
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC Name7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCc1cc(Cl)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2
InChIInChI=1S/C29H23ClN2O3/c1-2-6-17-15-18(30)11-13-23(17)32-24-9-5-10-26-27(24)29(22-16-19(31)12-14-25(22)34-26)21-8-4-3-7-20(21)28(33)35-29/h3-5,7-16,32H,2,6,31H2,1H3
InChIKeyDTUKZLUWTOEJOO-UHFFFAOYSA-N
XLogP7.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 57.19
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'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
6'-(diethylamino)-1'-(2-fluoroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139769566
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727144
3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727157) is 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCc1cc(Cl)ccc1Nc1cccc2c1C1(OC(=O)c3ccccc31)c1cc(N)ccc1O2.
What is the InChIKey of 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is DTUKZLUWTOEJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O3/c1-2-6-17-15-18(30)11-13-23(17)32-24-9-5-10-26-27(24)29(22-16-19(31)12-14-25(22)34-26)21-8-4-3-7-20(21)28(33)35-29/h3-5,7-16,32H,2,6,31H2,1H3.
What are the key properties of 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 482.97 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-amino-1'-(4-chloro-2-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).