4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one

C42H40Cl4N2O4 — CID 175350123

IUPAC4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(C)(c2ccc(N(C)C)cc2)C2(C(C)(c3ccc(OC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C42H40Cl4N2O4/c1-40(27-13-21-31(50-7)22-14-27,25-9-17-29(18-10-25)47(3)4)42(34-33(39(49)52-42)35(43)37(45)38(46)36(34)44)41(2,28-15-23-32(51-8)24-16-28)26-11-19-30(20-12-26)48(5)6/h9-24H,1-8H3
InChIKeySBLLSJSIUBQNAU-UHFFFAOYSA-N
MW778.60 g/mol
LogP10.83
Rot. Bonds10

About 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one

4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one (PubChem CID 175350123) has the molecular formula C42H40Cl4N2O4 and a molecular weight of 778.60 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one
PubChem CID175350123
Molecular FormulaC42H40Cl4N2O4
Molecular Weight778.60 g/mol
Exact Mass776.17
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(C)(c2ccc(N(C)C)cc2)C2(C(C)(c3ccc(OC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C42H40Cl4N2O4/c1-40(27-13-21-31(50-7)22-14-27,25-9-17-29(18-10-25)47(3)4)42(34-33(39(49)52-42)35(43)37(45)38(46)36(34)44)41(2,28-15-23-32(51-8)24-16-28)26-11-19-30(20-12-26)48(5)6/h9-24H,1-8H3
InChIKeySBLLSJSIUBQNAU-UHFFFAOYSA-N
XLogP10.83
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.60
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one (CID 175350123) is 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one is COc1ccc(C(C)(c2ccc(N(C)C)cc2)C2(C(C)(c3ccc(OC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one?
The InChIKey is SBLLSJSIUBQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl4N2O4/c1-40(27-13-21-31(50-7)22-14-27,25-9-17-29(18-10-25)47(3)4)42(34-33(39(49)52-42)35(43)37(45)38(46)36(34)44)41(2,28-15-23-32(51-8)24-16-28)26-11-19-30(20-12-26)48(5)6/h9-24H,1-8H3.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one has a molecular weight of 778.60 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one is sourced from PubChem (CID 175350123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).