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

C40H40N4O3 — CID 11422222

IUPAC3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(N(CC)CC)cc4)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C40H40N4O3/c1-5-43(6-2)31-19-13-27(14-20-31)41-29-17-23-35-37(25-29)46-38-26-30(42-28-15-21-32(22-16-28)44(7-3)8-4)18-24-36(38)40(35)34-12-10-9-11-33(34)39(45)47-40/h9-26,41-42H,5-8H2,1-4H3
InChIKeySKYQHTPSZWFPDP-UHFFFAOYSA-N
MW624.78 g/mol
LogP9.43
Rot. Bonds10

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

3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 11422222) has the molecular formula C40H40N4O3 and a molecular weight of 624.78 g/mol. Its IUPAC name is 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID11422222
Molecular FormulaC40H40N4O3
Molecular Weight624.78 g/mol
Exact Mass624.31
IUPAC Name3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(N(CC)CC)cc4)ccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C40H40N4O3/c1-5-43(6-2)31-19-13-27(14-20-31)41-29-17-23-35-37(25-29)46-38-26-30(42-28-15-21-32(22-16-28)44(7-3)8-4)18-24-36(38)40(35)34-12-10-9-11-33(34)39(45)47-40/h9-26,41-42H,5-8H2,1-4H3
InChIKeySKYQHTPSZWFPDP-UHFFFAOYSA-N
XLogP9.43
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496089
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 11422222) is 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc(Nc2ccc3c(c2)Oc2cc(Nc4ccc(N(CC)CC)cc4)ccc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is SKYQHTPSZWFPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O3/c1-5-43(6-2)31-19-13-27(14-20-31)41-29-17-23-35-37(25-29)46-38-26-30(42-28-15-21-32(22-16-28)44(7-3)8-4)18-24-36(38)40(35)34-12-10-9-11-33(34)39(45)47-40/h9-26,41-42H,5-8H2,1-4H3.
What are the key properties of 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 624.78 g/mol, XLogP of 9.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 11422222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).