6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C43H44N2O4 — CID 139834771

IUPAC6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCOc1cc2c(cc1N(c1ccc(CC)cc1)c1ccc(CC)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C43H44N2O4/c1-6-25-47-41-28-40-37(27-38(41)45(31-19-15-29(7-2)16-20-31)32-21-17-30(8-3)18-22-32)43(35-14-12-11-13-34(35)42(46)49-43)36-24-23-33(26-39(36)48-40)44(9-4)10-5/h11-24,26-28H,6-10,25H2,1-5H3
InChIKeyWBLRXAJRNCLPFV-UHFFFAOYSA-N
MW652.84 g/mol
LogP10.48
Rot. Bonds11

About 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139834771) has the molecular formula C43H44N2O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139834771
Molecular FormulaC43H44N2O4
Molecular Weight652.84 g/mol
Exact Mass652.33
IUPAC Name6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCOc1cc2c(cc1N(c1ccc(CC)cc1)c1ccc(CC)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C43H44N2O4/c1-6-25-47-41-28-40-37(27-38(41)45(31-19-15-29(7-2)16-20-31)32-21-17-30(8-3)18-22-32)43(35-14-12-11-13-34(35)42(46)49-43)36-24-23-33(26-39(36)48-40)44(9-4)10-5/h11-24,26-28H,6-10,25H2,1-5H3
InChIKeyWBLRXAJRNCLPFV-UHFFFAOYSA-N
XLogP10.48
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139629894
2'-(2-chloro-N-(2-chlorophenyl)anilino)-6'-(dipropylamino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834794
(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
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620180
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653

Frequently Asked Questions

What is the IUPAC name of 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139834771) is 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCOc1cc2c(cc1N(c1ccc(CC)cc1)c1ccc(CC)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2.
What is the InChIKey of 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WBLRXAJRNCLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O4/c1-6-25-47-41-28-40-37(27-38(41)45(31-19-15-29(7-2)16-20-31)32-21-17-30(8-3)18-22-32)43(35-14-12-11-13-34(35)42(46)49-43)36-24-23-33(26-39(36)48-40)44(9-4)10-5/h11-24,26-28H,6-10,25H2,1-5H3.
What are the key properties of 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 652.84 g/mol, XLogP of 10.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139834771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).