1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one

C29H33Cl2N3O2 — CID 139642810

IUPAC1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3CCl)OC(=O)c3cnccc32)c(CCl)c1
InChIInChI=1S/C29H33Cl2N3O2/c1-5-33(6-2)22-9-11-25(20(15-22)17-30)29(27-13-14-32-19-24(27)28(35)36-29)26-12-10-23(16-21(26)18-31)34(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3
InChIKeyMIIAKNQEPYHJOG-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.71
Rot. Bonds10

About 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one

1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one (PubChem CID 139642810) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one
PubChem CID139642810
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3CCl)OC(=O)c3cnccc32)c(CCl)c1
InChIInChI=1S/C29H33Cl2N3O2/c1-5-33(6-2)22-9-11-25(20(15-22)17-30)29(27-13-14-32-19-24(27)28(35)36-29)26-12-10-23(16-21(26)18-31)34(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3
InChIKeyMIIAKNQEPYHJOG-UHFFFAOYSA-N
XLogP6.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.71
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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Related Compounds

1-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]furo[3,4-c]pyridin-3-one
CID 139642820
3,3-bis[4-(diethylamino)-2-(dimethylamino)phenyl]furo[3,4-c]pyridin-1-one
CID 139642806
3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one
CID 139669640
3-[4-(diethylamino)-2-ethoxyphenyl]-3-[4-(diethylamino)-2-propoxyphenyl]furo[3,4-c]pyridin-1-one
CID 139669641
3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
CID 69026159
5,5-bis[2-(chloromethyl)-4-(dimethylamino)phenyl]furo[3,4-b]pyridin-7-one
CID 139642796
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one?
The IUPAC name of 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one (CID 139642810) is 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one?
The canonical SMILES for 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one is CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3CCl)OC(=O)c3cnccc32)c(CCl)c1.
What is the InChIKey of 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one?
The InChIKey is MIIAKNQEPYHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-5-33(6-2)22-9-11-25(20(15-22)17-30)29(27-13-14-32-19-24(27)28(35)36-29)26-12-10-23(16-21(26)18-31)34(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3.
What are the key properties of 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one?
1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one has a molecular weight of 526.51 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-(chloromethyl)-4-(diethylamino)phenyl]furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 139642810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).