4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one

C46H44Cl4N2O4 — CID 66658605

IUPAC4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1cc(N(C)C)ccc1/C(=C/C1(/C=C(\c2ccc(OC)cc2)c2ccc(N(C)C)cc2CC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21)c1ccc(OC)cc1
InChIInChI=1S/C46H44Cl4N2O4/c1-9-27-23-31(51(3)4)15-21-35(27)37(29-11-17-33(54-7)18-12-29)25-46(40-39(45(53)56-46)41(47)43(49)44(50)42(40)48)26-38(30-13-19-34(55-8)20-14-30)36-22-16-32(52(5)6)24-28(36)10-2/h11-26H,9-10H2,1-8H3/b37-25+,38-26+
InChIKeyXDTWMGYFBRWTMX-USKKBRKXSA-N
MW830.68 g/mol
LogP12.20
Rot. Bonds12

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

4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 66658605) has the molecular formula C46H44Cl4N2O4 and a molecular weight of 830.68 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID66658605
Molecular FormulaC46H44Cl4N2O4
Molecular Weight830.68 g/mol
Exact Mass828.21
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1cc(N(C)C)ccc1/C(=C/C1(/C=C(\c2ccc(OC)cc2)c2ccc(N(C)C)cc2CC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21)c1ccc(OC)cc1
InChIInChI=1S/C46H44Cl4N2O4/c1-9-27-23-31(51(3)4)15-21-35(27)37(29-11-17-33(54-7)18-12-29)25-46(40-39(45(53)56-46)41(47)43(49)44(50)42(40)48)26-38(30-13-19-34(55-8)20-14-30)36-22-16-32(52(5)6)24-28(36)10-2/h11-26H,9-10H2,1-8H3/b37-25+,38-26+
InChIKeyXDTWMGYFBRWTMX-USKKBRKXSA-N
XLogP12.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.68
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one (CID 66658605) is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one is CCc1cc(N(C)C)ccc1/C(=C/C1(/C=C(\c2ccc(OC)cc2)c2ccc(N(C)C)cc2CC)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21)c1ccc(OC)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is XDTWMGYFBRWTMX-USKKBRKXSA-N. The full InChI is InChI=1S/C46H44Cl4N2O4/c1-9-27-23-31(51(3)4)15-21-35(27)37(29-11-17-33(54-7)18-12-29)25-46(40-39(45(53)56-46)41(47)43(49)44(50)42(40)48)26-38(30-13-19-34(55-8)20-14-30)36-22-16-32(52(5)6)24-28(36)10-2/h11-26H,9-10H2,1-8H3/b37-25+,38-26+.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 830.68 g/mol, XLogP of 12.20, 12 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[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 66658605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).