4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C28H21NO3 — CID 70408753

IUPAC4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(C)c(Nc2cccc3c2C2(OC3=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C28H21NO3/c1-17-14-15-18(2)23(16-17)29-22-11-7-8-19-26(22)28(32-27(19)30)20-9-3-5-12-24(20)31-25-13-6-4-10-21(25)28/h3-16,29H,1-2H3
InChIKeyMXBIRUQASILGQZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.62
Rot. Bonds2

About 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 70408753) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID70408753
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(C)c(Nc2cccc3c2C2(OC3=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C28H21NO3/c1-17-14-15-18(2)23(16-17)29-22-11-7-8-19-26(22)28(32-27(19)30)20-9-3-5-12-24(20)31-25-13-6-4-10-21(25)28/h3-16,29H,1-2H3
InChIKeyMXBIRUQASILGQZ-UHFFFAOYSA-N
XLogP6.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 70408753) is 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(C)c(Nc2cccc3c2C2(OC3=O)c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MXBIRUQASILGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c1-17-14-15-18(2)23(16-17)29-22-11-7-8-19-26(22)28(32-27(19)30)20-9-3-5-12-24(20)31-25-13-6-4-10-21(25)28/h3-16,29H,1-2H3.
What are the key properties of 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 419.48 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 70408753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).