5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one

C25H25Cl2N3O2 — CID 139642796

IUPAC5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3CCl)OC(=O)c3ncccc32)c(CCl)c1
InChIInChI=1S/C25H25Cl2N3O2/c1-29(2)18-7-9-20(16(12-18)14-26)25(22-6-5-11-28-23(22)24(31)32-25)21-10-8-19(30(3)4)13-17(21)15-27/h5-13H,14-15H2,1-4H3
InChIKeyUHURXWCNZJRKQD-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.15
Rot. Bonds6

About 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one

5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one (PubChem CID 139642796) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one
PubChem CID139642796
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3CCl)OC(=O)c3ncccc32)c(CCl)c1
InChIInChI=1S/C25H25Cl2N3O2/c1-29(2)18-7-9-20(16(12-18)14-26)25(22-6-5-11-28-23(22)24(31)32-25)21-10-8-19(30(3)4)13-17(21)15-27/h5-13H,14-15H2,1-4H3
InChIKeyUHURXWCNZJRKQD-UHFFFAOYSA-N
XLogP5.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one?
The IUPAC name of 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one (CID 139642796) is 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one.
What is the SMILES notation for 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one?
The canonical SMILES for 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3CCl)OC(=O)c3ncccc32)c(CCl)c1.
What is the InChIKey of 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one?
The InChIKey is UHURXWCNZJRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-29(2)18-7-9-20(16(12-18)14-26)25(22-6-5-11-28-23(22)24(31)32-25)21-10-8-19(30(3)4)13-17(21)15-27/h5-13H,14-15H2,1-4H3.
What are the key properties of 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one?
5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one has a molecular weight of 470.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one is sourced from PubChem (CID 139642796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).