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

C40H30Cl6N2O2 — CID 87093759

IUPAC4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(/C(=C/C2(/C=C(\c3ccc(Cl)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H30Cl6N2O2/c1-47(2)29-17-9-25(10-18-29)31(23-5-13-27(41)14-6-23)21-40(34-33(39(49)50-40)35(43)37(45)38(46)36(34)44)22-32(24-7-15-28(42)16-8-24)26-11-19-30(20-12-26)48(3)4/h5-22H,1-4H3/b31-21+,32-22+
InChIKeyXJNSRMZNPUOIJC-RWRHWQIFSA-N
MW783.41 g/mol
LogP12.37
Rot. Bonds8

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

4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one (PubChem CID 87093759) has the molecular formula C40H30Cl6N2O2 and a molecular weight of 783.41 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one
PubChem CID87093759
Molecular FormulaC40H30Cl6N2O2
Molecular Weight783.41 g/mol
Exact Mass780.04
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one
SMILESCN(C)c1ccc(/C(=C/C2(/C=C(\c3ccc(Cl)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H30Cl6N2O2/c1-47(2)29-17-9-25(10-18-29)31(23-5-13-27(41)14-6-23)21-40(34-33(39(49)50-40)35(43)37(45)38(46)36(34)44)22-32(24-7-15-28(42)16-8-24)26-11-19-30(20-12-26)48(3)4/h5-22H,1-4H3/b31-21+,32-22+
InChIKeyXJNSRMZNPUOIJC-RWRHWQIFSA-N
XLogP12.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one (CID 87093759) is 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one is CN(C)c1ccc(/C(=C/C2(/C=C(\c3ccc(Cl)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one?
The InChIKey is XJNSRMZNPUOIJC-RWRHWQIFSA-N. The full InChI is InChI=1S/C40H30Cl6N2O2/c1-47(2)29-17-9-25(10-18-29)31(23-5-13-27(41)14-6-23)21-40(34-33(39(49)50-40)35(43)37(45)38(46)36(34)44)22-32(24-7-15-28(42)16-8-24)26-11-19-30(20-12-26)48(3)4/h5-22H,1-4H3/b31-21+,32-22+.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one has a molecular weight of 783.41 g/mol, XLogP of 12.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 87093759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).