2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate

C28H28N2O6 — CID 23597653

IUPAC2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
SMILESCCN(O)c1ccc2c(c1)Oc1cc(N(CC)CCOC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H28N2O6/c1-4-29(14-15-34-18(3)31)19-10-12-23-25(16-19)35-26-17-20(30(33)5-2)11-13-24(26)28(23)22-9-7-6-8-21(22)27(32)36-28/h6-13,16-17,33H,4-5,14-15H2,1-3H3
InChIKeyAJPMKQHBJNDZLL-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.86
Rot. Bonds7

About 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate

2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate (PubChem CID 23597653) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
PubChem CID23597653
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
SMILESCCN(O)c1ccc2c(c1)Oc1cc(N(CC)CCOC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H28N2O6/c1-4-29(14-15-34-18(3)31)19-10-12-23-25(16-19)35-26-17-20(30(33)5-2)11-13-24(26)28(23)22-9-7-6-8-21(22)27(32)36-28/h6-13,16-17,33H,4-5,14-15H2,1-3H3
InChIKeyAJPMKQHBJNDZLL-UHFFFAOYSA-N
XLogP4.86
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
CID 90777390
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
CID 91115218
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620180
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834771
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate?
The IUPAC name of 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate (CID 23597653) is 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate?
The canonical SMILES for 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate is CCN(O)c1ccc2c(c1)Oc1cc(N(CC)CCOC(C)=O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate?
The InChIKey is AJPMKQHBJNDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-29(14-15-34-18(3)31)19-10-12-23-25(16-19)35-26-17-20(30(33)5-2)11-13-24(26)28(23)22-9-7-6-8-21(22)27(32)36-28/h6-13,16-17,33H,4-5,14-15H2,1-3H3.
What are the key properties of 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate?
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate has a molecular weight of 488.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate is sourced from PubChem (CID 23597653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).