6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H27F3N2O3 — CID 139833520

IUPAC6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc2c(c1)Oc1ccc(Nc3ccc(C(F)(F)F)cc3)cc1C21OC(=O)c2ccccc21)c1ccccc1C
InChIInChI=1S/C36H27F3N2O3/c1-3-41(31-11-7-4-8-22(31)2)26-17-18-29-33(21-26)43-32-19-16-25(40-24-14-12-23(13-15-24)36(37,38)39)20-30(32)35(29)28-10-6-5-9-27(28)34(42)44-35/h4-21,40H,3H2,1-2H3
InChIKeyULXRLLHRRBEJKS-UHFFFAOYSA-N
MW592.62 g/mol
LogP9.48
Rot. Bonds5

About 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139833520) has the molecular formula C36H27F3N2O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139833520
Molecular FormulaC36H27F3N2O3
Molecular Weight592.62 g/mol
Exact Mass592.20
IUPAC Name6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc2c(c1)Oc1ccc(Nc3ccc(C(F)(F)F)cc3)cc1C21OC(=O)c2ccccc21)c1ccccc1C
InChIInChI=1S/C36H27F3N2O3/c1-3-41(31-11-7-4-8-22(31)2)26-17-18-29-33(21-26)43-32-19-16-25(40-24-14-12-23(13-15-24)36(37,38)39)20-30(32)35(29)28-10-6-5-9-27(28)34(42)44-35/h4-21,40H,3H2,1-2H3
InChIKeyULXRLLHRRBEJKS-UHFFFAOYSA-N
XLogP9.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
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
methyl N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-N-[4-[2-[4-[[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methoxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 139754561
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394110
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 171929680
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605

Frequently Asked Questions

What is the IUPAC name of 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139833520) is 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc2c(c1)Oc1ccc(Nc3ccc(C(F)(F)F)cc3)cc1C21OC(=O)c2ccccc21)c1ccccc1C.
What is the InChIKey of 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ULXRLLHRRBEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N2O3/c1-3-41(31-11-7-4-8-22(31)2)26-17-18-29-33(21-26)43-32-19-16-25(40-24-14-12-23(13-15-24)36(37,38)39)20-30(32)35(29)28-10-6-5-9-27(28)34(42)44-35/h4-21,40H,3H2,1-2H3.
What are the key properties of 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 592.62 g/mol, XLogP of 9.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139833520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).