3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C38H34N2O3 — CID 58252919

IUPAC3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(CNc2ccc3c(c2)Oc2cc(NCc4ccc(C)cc4C)ccc2C32OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C38H34N2O3/c1-23-9-11-27(25(3)17-23)21-39-29-13-15-33-35(19-29)42-36-20-30(40-22-28-12-10-24(2)18-26(28)4)14-16-34(36)38(33)32-8-6-5-7-31(32)37(41)43-38/h5-20,39-40H,21-22H2,1-4H3
InChIKeyIIZFSXQSXOOFRQ-UHFFFAOYSA-N
MW566.70 g/mol
LogP8.71
Rot. Bonds6

About 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58252919) has the molecular formula C38H34N2O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58252919
Molecular FormulaC38H34N2O3
Molecular Weight566.70 g/mol
Exact Mass566.26
IUPAC Name3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(CNc2ccc3c(c2)Oc2cc(NCc4ccc(C)cc4C)ccc2C32OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C38H34N2O3/c1-23-9-11-27(25(3)17-23)21-39-29-13-15-33-35(19-29)42-36-20-30(40-22-28-12-10-24(2)18-26(28)4)14-16-34(36)38(33)32-8-6-5-7-31(32)37(41)43-38/h5-20,39-40H,21-22H2,1-4H3
InChIKeyIIZFSXQSXOOFRQ-UHFFFAOYSA-N
XLogP8.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
N-[6'-[[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-3-(2-methoxy-4-methylphenyl)-3-methylbutanamide
CID 143049786
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
(3R)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386375
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386376
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58252919) is 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(CNc2ccc3c(c2)Oc2cc(NCc4ccc(C)cc4C)ccc2C32OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is IIZFSXQSXOOFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O3/c1-23-9-11-27(25(3)17-23)21-39-29-13-15-33-35(19-29)42-36-20-30(40-22-28-12-10-24(2)18-26(28)4)14-16-34(36)38(33)32-8-6-5-7-31(32)37(41)43-38/h5-20,39-40H,21-22H2,1-4H3.
What are the key properties of 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 566.70 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58252919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).