2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25NO3 — CID 143856827

IUPAC2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2)c1ccc(C)cc1C
InChIInChI=1S/C30H25NO3/c1-4-31(26-15-13-19(2)17-20(26)3)21-14-16-28-25(18-21)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-18H,4H2,1-3H3
InChIKeyXYLSKZFCDLPLRW-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.03
Rot. Bonds3

About 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 143856827) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID143856827
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2)c1ccc(C)cc1C
InChIInChI=1S/C30H25NO3/c1-4-31(26-15-13-19(2)17-20(26)3)21-14-16-28-25(18-21)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-18H,4H2,1-3H3
InChIKeyXYLSKZFCDLPLRW-UHFFFAOYSA-N
XLogP7.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
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
6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833520
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58861685
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
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
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373

Frequently Asked Questions

What is the IUPAC name of 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 143856827) is 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2)c1ccc(C)cc1C.
What is the InChIKey of 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XYLSKZFCDLPLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-4-31(26-15-13-19(2)17-20(26)3)21-14-16-28-25(18-21)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-18H,4H2,1-3H3.
What are the key properties of 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 447.53 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 143856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).