3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one

C31H30N2O4 — CID 54071600

IUPAC3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(c3cc(Nc4ccccc4)c(C)cc3O)OC(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C31H30N2O4/c1-4-33(5-2)22-15-16-25(29(35)18-22)31(24-14-10-9-13-23(24)30(36)37-31)26-19-27(20(3)17-28(26)34)32-21-11-7-6-8-12-21/h6-19,32,34-35H,4-5H2,1-3H3
InChIKeyMGVJHRIZVJRXLN-UHFFFAOYSA-N
MW494.59 g/mol
LogP6.46
Rot. Bonds7

About 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one

3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one (PubChem CID 54071600) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
PubChem CID54071600
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(c3cc(Nc4ccccc4)c(C)cc3O)OC(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C31H30N2O4/c1-4-33(5-2)22-15-16-25(29(35)18-22)31(24-14-10-9-13-23(24)30(36)37-31)26-19-27(20(3)17-28(26)34)32-21-11-7-6-8-12-21/h6-19,32,34-35H,4-5H2,1-3H3
InChIKeyMGVJHRIZVJRXLN-UHFFFAOYSA-N
XLogP6.46
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid
CID 138398195
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397

Frequently Asked Questions

What is the IUPAC name of 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one?
The IUPAC name of 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one (CID 54071600) is 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(C2(c3cc(Nc4ccccc4)c(C)cc3O)OC(=O)c3ccccc32)c(O)c1.
What is the InChIKey of 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one?
The InChIKey is MGVJHRIZVJRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-4-33(5-2)22-15-16-25(29(35)18-22)31(24-14-10-9-13-23(24)30(36)37-31)26-19-27(20(3)17-28(26)34)32-21-11-7-6-8-12-21/h6-19,32,34-35H,4-5H2,1-3H3.
What are the key properties of 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one?
3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one has a molecular weight of 494.59 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 54071600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).