2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C31H26N2O3 — CID 58607629

IUPAC2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC=CN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H26N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h4,6-19,32H,1,5H2,2-3H3
InChIKeyYULXRCURZSXLSL-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.28
Rot. Bonds5

About 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58607629) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58607629
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC=CN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H26N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h4,6-19,32H,1,5H2,2-3H3
InChIKeyYULXRCURZSXLSL-UHFFFAOYSA-N
XLogP7.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
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-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
2'-anilino-6'-(3,3-diethyl-2-methylpyrrolidin-1-yl)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672501

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58607629) is 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is C=CN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YULXRCURZSXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h4,6-19,32H,1,5H2,2-3H3.
What are the key properties of 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 474.56 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58607629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).