2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C35H28N2O3 — CID 139761042

IUPAC2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cccc(Nc2ccc3c(c2N(C)c2ccccc2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C35H28N2O3/c1-3-23-12-11-13-24(22-23)36-29-20-21-31-32(33(29)37(2)25-14-5-4-6-15-25)35(28-18-9-10-19-30(28)39-31)27-17-8-7-16-26(27)34(38)40-35/h4-22,36H,3H2,1-2H3
InChIKeyZIVHOIITJNGAKN-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.33
Rot. Bonds5

About 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139761042) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139761042
Molecular FormulaC35H28N2O3
Molecular Weight524.62 g/mol
Exact Mass524.21
IUPAC Name2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cccc(Nc2ccc3c(c2N(C)c2ccccc2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C35H28N2O3/c1-3-23-12-11-13-24(22-23)36-29-20-21-31-32(33(29)37(2)25-14-5-4-6-15-25)35(28-18-9-10-19-30(28)39-31)27-17-8-7-16-26(27)34(38)40-35/h4-22,36H,3H2,1-2H3
InChIKeyZIVHOIITJNGAKN-UHFFFAOYSA-N
XLogP8.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
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
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175711330
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
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
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
7'-anilino-1'-[hexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139767825
7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139659006

Frequently Asked Questions

What is the IUPAC name of 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139761042) is 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cccc(Nc2ccc3c(c2N(C)c2ccccc2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1.
What is the InChIKey of 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ZIVHOIITJNGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3/c1-3-23-12-11-13-24(22-23)36-29-20-21-31-32(33(29)37(2)25-14-5-4-6-15-25)35(28-18-9-10-19-30(28)39-31)27-17-8-7-16-26(27)34(38)40-35/h4-22,36H,3H2,1-2H3.
What are the key properties of 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 524.62 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139761042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).