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

C39H36N2O3 — CID 139639419

IUPAC6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C39H36N2O3/c1-6-40(7-2)30-20-21-33-37(23-30)43-36-22-27(5)35(24-34(36)39(33)32-11-9-8-10-31(32)38(42)44-39)41(28-16-12-25(3)13-17-28)29-18-14-26(4)15-19-29/h8-24H,6-7H2,1-5H3
InChIKeyAYVOEESIJNSLEG-UHFFFAOYSA-N
MW580.73 g/mol
LogP9.50
Rot. Bonds6

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

6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139639419) has the molecular formula C39H36N2O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139639419
Molecular FormulaC39H36N2O3
Molecular Weight580.73 g/mol
Exact Mass580.27
IUPAC Name6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C39H36N2O3/c1-6-40(7-2)30-20-21-33-37(23-30)43-36-22-27(5)35(24-34(36)39(33)32-11-9-8-10-31(32)38(42)44-39)41(28-16-12-25(3)13-17-28)29-18-14-26(4)15-19-29/h8-24H,6-7H2,1-5H3
InChIKeyAYVOEESIJNSLEG-UHFFFAOYSA-N
XLogP9.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139629894
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834771
(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
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
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
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127

Frequently Asked Questions

What is the IUPAC name of 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139639419) is 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(C)c(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is AYVOEESIJNSLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3/c1-6-40(7-2)30-20-21-33-37(23-30)43-36-22-27(5)35(24-34(36)39(33)32-11-9-8-10-31(32)38(42)44-39)41(28-16-12-25(3)13-17-28)29-18-14-26(4)15-19-29/h8-24H,6-7H2,1-5H3.
What are the key properties of 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 580.73 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139639419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).