6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C30H26N2O3 — CID 14496086

IUPAC6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2
InChIInChI=1S/C30H26N2O3/c1-18-15-26-27(16-19(18)2)34-28-17-21(31-20-9-12-22(13-10-20)32(3)4)11-14-25(28)30(26)24-8-6-5-7-23(24)29(33)35-30/h5-17,31H,1-4H3
InChIKeyMSUUSUPZTANNKK-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.68
Rot. Bonds3

About 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14496086) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14496086
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2
InChIInChI=1S/C30H26N2O3/c1-18-15-26-27(16-19(18)2)34-28-17-21(31-20-9-12-22(13-10-20)32(3)4)11-14-25(28)30(26)24-8-6-5-7-23(24)29(33)35-30/h5-17,31H,1-4H3
InChIKeyMSUUSUPZTANNKK-UHFFFAOYSA-N
XLogP6.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14496086) is 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2.
What is the InChIKey of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MSUUSUPZTANNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-18-15-26-27(16-19(18)2)34-28-17-21(31-20-9-12-22(13-10-20)32(3)4)11-14-25(28)30(26)24-8-6-5-7-23(24)29(33)35-30/h5-17,31H,1-4H3.
What are the key properties of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 462.55 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14496086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).