7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C34H32N2O4 — CID 139659006

IUPAC7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC1(CNc2ccc3c(c2C)C2(OC(=O)c4ccccc42)c2cc(Nc4ccccc4)ccc2O3)CCCO1
InChIInChI=1S/C34H32N2O4/c1-3-33(18-9-19-38-33)21-35-28-15-17-30-31(22(28)2)34(26-13-8-7-12-25(26)32(37)40-34)27-20-24(14-16-29(27)39-30)36-23-10-5-4-6-11-23/h4-8,10-17,20,35-36H,3,9,18-19,21H2,1-2H3
InChIKeyAFFPSDFJRMFZIA-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.68
Rot. Bonds6

About 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139659006) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139659006
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC1(CNc2ccc3c(c2C)C2(OC(=O)c4ccccc42)c2cc(Nc4ccccc4)ccc2O3)CCCO1
InChIInChI=1S/C34H32N2O4/c1-3-33(18-9-19-38-33)21-35-28-15-17-30-31(22(28)2)34(26-13-8-7-12-25(26)32(37)40-34)27-20-24(14-16-29(27)39-30)36-23-10-5-4-6-11-23/h4-8,10-17,20,35-36H,3,9,18-19,21H2,1-2H3
InChIKeyAFFPSDFJRMFZIA-UHFFFAOYSA-N
XLogP7.68
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
7'-anilino-2'-cyclohexyl-6'-methyl-1'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140509484
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761042
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
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949

Frequently Asked Questions

What is the IUPAC name of 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139659006) is 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCC1(CNc2ccc3c(c2C)C2(OC(=O)c4ccccc42)c2cc(Nc4ccccc4)ccc2O3)CCCO1.
What is the InChIKey of 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is AFFPSDFJRMFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-3-33(18-9-19-38-33)21-35-28-15-17-30-31(22(28)2)34(26-13-8-7-12-25(26)32(37)40-34)27-20-24(14-16-29(27)39-30)36-23-10-5-4-6-11-23/h4-8,10-17,20,35-36H,3,9,18-19,21H2,1-2H3.
What are the key properties of 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 532.64 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-anilino-2'-[(2-ethyloxolan-2-yl)methylamino]-1'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139659006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).