2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C33H30N2O4 — CID 139643327

IUPAC2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(C(C)=O)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H30N2O4/c1-5-35(6-2)24-15-16-27-31(18-24)38-30-17-20(3)29(34-23-13-11-22(12-14-23)21(4)36)19-28(30)33(27)26-10-8-7-9-25(26)32(37)39-33/h7-19,34H,5-6H2,1-4H3
InChIKeyCDESGVSHIBVFSJ-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.36
Rot. Bonds6

About 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139643327) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139643327
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(C(C)=O)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H30N2O4/c1-5-35(6-2)24-15-16-27-31(18-24)38-30-17-20(3)29(34-23-13-11-22(12-14-23)21(4)36)19-28(30)33(27)26-10-8-7-9-25(26)32(37)39-33/h7-19,34H,5-6H2,1-4H3
InChIKeyCDESGVSHIBVFSJ-UHFFFAOYSA-N
XLogP7.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
CID 54071600
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
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'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022

Frequently Asked Questions

What is the IUPAC name of 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139643327) is 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(C(C)=O)cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CDESGVSHIBVFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-5-35(6-2)24-15-16-27-31(18-24)38-30-17-20(3)29(34-23-13-11-22(12-14-23)21(4)36)19-28(30)33(27)26-10-8-7-9-25(26)32(37)39-33/h7-19,34H,5-6H2,1-4H3.
What are the key properties of 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 518.61 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139643327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).