tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate

C29H29NO6 — CID 139620180

IUPACtert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
SMILESCCN(CC)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(C(=O)OOC(C)(C)C)cc1O2
InChIInChI=1S/C29H29NO6/c1-6-30(7-2)19-13-15-24-23(17-19)29(21-11-9-8-10-20(21)27(32)34-29)22-14-12-18(16-25(22)33-24)26(31)35-36-28(3,4)5/h8-17H,6-7H2,1-5H3
InChIKeySWXAWHVKOLKAFR-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate

tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate (PubChem CID 139620180) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
PubChem CID139620180
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Nametert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
SMILESCCN(CC)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(C(=O)OOC(C)(C)C)cc1O2
InChIInChI=1S/C29H29NO6/c1-6-30(7-2)19-13-15-24-23(17-19)29(21-11-9-8-10-20(21)27(32)34-29)22-14-12-18(16-25(22)33-24)26(31)35-36-28(3,4)5/h8-17H,6-7H2,1-5H3
InChIKeySWXAWHVKOLKAFR-UHFFFAOYSA-N
XLogP5.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 21156051
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The IUPAC name of tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate (CID 139620180) is tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate.
What is the SMILES notation for tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The canonical SMILES for tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate is CCN(CC)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(C(=O)OOC(C)(C)C)cc1O2.
What is the InChIKey of tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The InChIKey is SWXAWHVKOLKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-6-30(7-2)19-13-15-24-23(17-19)29(21-11-9-8-10-20(21)27(32)34-29)22-14-12-18(16-25(22)33-24)26(31)35-36-28(3,4)5/h8-17H,6-7H2,1-5H3.
What are the key properties of tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate has a molecular weight of 487.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate is sourced from PubChem (CID 139620180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).