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

C30H25NO3 — CID 139727143

IUPAC2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1c(C)ccc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1C
InChIInChI=1S/C30H25NO3/c1-4-21-18(2)13-15-26(19(21)3)31-20-14-16-28-25(17-20)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3
InChIKeyMIVBBSUWUJRQAP-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.18
Rot. Bonds3

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

2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139727143) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139727143
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1c(C)ccc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1C
InChIInChI=1S/C30H25NO3/c1-4-21-18(2)13-15-26(19(21)3)31-20-14-16-28-25(17-20)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3
InChIKeyMIVBBSUWUJRQAP-UHFFFAOYSA-N
XLogP7.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163
2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880562
3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139972196
2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140514163
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
3'-[2-(dibutylamino)-3-fluoro-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880563

Frequently Asked Questions

What is the IUPAC name of 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139727143) is 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1c(C)ccc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1C.
What is the InChIKey of 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MIVBBSUWUJRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-4-21-18(2)13-15-26(19(21)3)31-20-14-16-28-25(17-20)30(24-11-7-8-12-27(24)33-28)23-10-6-5-9-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3.
What are the key properties of 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 447.53 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139727143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).