3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H26N2O5 — CID 21242146

IUPAC3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(OC)cc4)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C34H26N2O5/c1-38-25-13-7-21(8-14-25)35-23-11-17-29-31(19-23)40-32-20-24(36-22-9-15-26(39-2)16-10-22)12-18-30(32)34(29)28-6-4-3-5-27(28)33(37)41-34/h3-20,35-36H,1-2H3
InChIKeyQWHFEIZTAFPNBR-UHFFFAOYSA-N
MW542.59 g/mol
LogP7.76
Rot. Bonds6

About 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 21242146) has the molecular formula C34H26N2O5 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID21242146
Molecular FormulaC34H26N2O5
Molecular Weight542.59 g/mol
Exact Mass542.18
IUPAC Name3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(OC)cc4)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C34H26N2O5/c1-38-25-13-7-21(8-14-25)35-23-11-17-29-31(19-23)40-32-20-24(36-22-9-15-26(39-2)16-10-22)12-18-30(32)34(29)28-6-4-3-5-27(28)33(37)41-34/h3-20,35-36H,1-2H3
InChIKeyQWHFEIZTAFPNBR-UHFFFAOYSA-N
XLogP7.76
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 21242146) is 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(OC)cc4)ccc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QWHFEIZTAFPNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O5/c1-38-25-13-7-21(8-14-25)35-23-11-17-29-31(19-23)40-32-20-24(36-22-9-15-26(39-2)16-10-22)12-18-30(32)34(29)28-6-4-3-5-27(28)33(37)41-34/h3-20,35-36H,1-2H3.
What are the key properties of 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 542.59 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 21242146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).