5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one

C24H22Cl2N2O2 — CID 20525380

IUPAC5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H22Cl2N2O2/c1-27(2)17-9-5-15(6-10-17)24(16-7-11-18(12-8-16)28(3)4)20-14-22(26)21(25)13-19(20)23(29)30-24/h5-14H,1-4H3
InChIKeyBTOGSARPPWJXNM-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.59
Rot. Bonds4

About 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one

5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 20525380) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
PubChem CID20525380
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H22Cl2N2O2/c1-27(2)17-9-5-15(6-10-17)24(16-7-11-18(12-8-16)28(3)4)20-14-22(26)21(25)13-19(20)23(29)30-24/h5-14H,1-4H3
InChIKeyBTOGSARPPWJXNM-UHFFFAOYSA-N
XLogP5.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one (CID 20525380) is 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is BTOGSARPPWJXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-27(2)17-9-5-15(6-10-17)24(16-7-11-18(12-8-16)28(3)4)20-14-22(26)21(25)13-19(20)23(29)30-24/h5-14H,1-4H3.
What are the key properties of 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one?
5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 441.36 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 20525380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).