ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate

C27H25NO5 — CID 54208764

IUPACethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C27H25NO5/c1-4-28(5-2)18-12-13-21-24(16-18)32-23-14-11-17(25(29)31-6-3)15-22(23)27(21)20-10-8-7-9-19(20)26(30)33-27/h7-16H,4-6H2,1-3H3
InChIKeyPUKVTQJSWWVOJZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.28
Rot. Bonds5

About ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate

ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate (PubChem CID 54208764) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate
PubChem CID54208764
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Nameethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C27H25NO5/c1-4-28(5-2)18-12-13-21-24(16-18)32-23-14-11-17(25(29)31-6-3)15-22(23)27(21)20-10-8-7-9-19(20)26(30)33-27/h7-16H,4-6H2,1-3H3
InChIKeyPUKVTQJSWWVOJZ-UHFFFAOYSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate?
The IUPAC name of ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate (CID 54208764) is ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate.
What is the SMILES notation for ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate?
The canonical SMILES for ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate is CCOC(=O)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2.
What is the InChIKey of ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate?
The InChIKey is PUKVTQJSWWVOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-4-28(5-2)18-12-13-21-24(16-18)32-23-14-11-17(25(29)31-6-3)15-22(23)27(21)20-10-8-7-9-19(20)26(30)33-27/h7-16H,4-6H2,1-3H3.
What are the key properties of ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate?
ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylate is sourced from PubChem (CID 54208764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).