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

C48H46Cl4N4O2 — CID 70420611

IUPAC4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(/C(=C\C2(/C=C(\c3ccc(N(C)C)cc3)c3ccc(N4CCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C48H46Cl4N4O2/c1-53(2)35-17-9-31(10-18-35)39(33-13-21-37(22-14-33)55-25-5-6-26-55)29-48(42-41(47(57)58-48)43(49)45(51)46(52)44(42)50)30-40(32-11-19-36(20-12-32)54(3)4)34-15-23-38(24-16-34)56-27-7-8-28-56/h9-24,29-30H,5-8,25-28H2,1-4H3/b39-29+,40-30+
InChIKeySAQWQXIBILSWDT-NXRKLTDKSA-N
MW852.73 g/mol
LogP12.26
Rot. Bonds10

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

4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 70420611) has the molecular formula C48H46Cl4N4O2 and a molecular weight of 852.73 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID70420611
Molecular FormulaC48H46Cl4N4O2
Molecular Weight852.73 g/mol
Exact Mass850.24
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(/C(=C\C2(/C=C(\c3ccc(N(C)C)cc3)c3ccc(N4CCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C48H46Cl4N4O2/c1-53(2)35-17-9-31(10-18-35)39(33-13-21-37(22-14-33)55-25-5-6-26-55)29-48(42-41(47(57)58-48)43(49)45(51)46(52)44(42)50)30-40(32-11-19-36(20-12-32)54(3)4)34-15-23-38(24-16-34)56-27-7-8-28-56/h9-24,29-30H,5-8,25-28H2,1-4H3/b39-29+,40-30+
InChIKeySAQWQXIBILSWDT-NXRKLTDKSA-N
XLogP12.26
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.73
LogP ≤ 512.26
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)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (CID 70420611) is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is CN(C)c1ccc(/C(=C\C2(/C=C(\c3ccc(N(C)C)cc3)c3ccc(N4CCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is SAQWQXIBILSWDT-NXRKLTDKSA-N. The full InChI is InChI=1S/C48H46Cl4N4O2/c1-53(2)35-17-9-31(10-18-35)39(33-13-21-37(22-14-33)55-25-5-6-26-55)29-48(42-41(47(57)58-48)43(49)45(51)46(52)44(42)50)30-40(32-11-19-36(20-12-32)54(3)4)34-15-23-38(24-16-34)56-27-7-8-28-56/h9-24,29-30H,5-8,25-28H2,1-4H3/b39-29+,40-30+.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 852.73 g/mol, XLogP of 12.26, 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[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 70420611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).