4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one

C50H48Cl4N2O2 — CID 67877207

About 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one

4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 67877207) has the molecular formula C50H48Cl4N2O2 and a molecular weight of 850.76 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one
• PubChem CID: 67877207
• Molecular Formula: C50H48Cl4N2O2
• Molecular Weight: 850.76 g/mol
• Exact Mass: 848.25
• IUPAC Name: 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one
• SMILES: C=CCc1ccc(/C(=C\C2(/C=C(\c3ccc(CC=C)cc3)c3ccc(N(CC)CC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(CC)CC)cc2)cc1
• InChI: InChI=1S/C50H48Cl4N2O2/c1-7-13-33-15-19-35(20-16-33)41(37-23-27-39(28-24-37)55(9-3)10-4)31-50(44-43(49(57)58-50)45(51)47(53)48(54)46(44)52)32-42(36-21-17-34(14-8-2)18-22-36)38-25-29-40(30-26-38)56(11-5)12-6/h7-8,15-32H,1-2,9-14H2,3-6H3/b41-31+,42-32+
• InChIKey: RTZWWAYGIHZURS-LFOSYLFNSA-N
• XLogP: 14.08
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.76
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one?

The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one (CID 67877207) is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one.

What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one?

The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one is C=CCc1ccc(/C(=C\C2(/C=C(\c3ccc(CC=C)cc3)c3ccc(N(CC)CC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(CC)CC)cc2)cc1.

What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one?

The InChIKey is RTZWWAYGIHZURS-LFOSYLFNSA-N. The full InChI is InChI=1S/C50H48Cl4N2O2/c1-7-13-33-15-19-35(20-16-33)41(37-23-27-39(28-24-37)55(9-3)10-4)31-50(44-43(49(57)58-50)45(51)47(53)48(54)46(44)52)32-42(36-21-17-34(14-8-2)18-22-36)38-25-29-40(30-26-38)56(11-5)12-6/h7-8,15-32H,1-2,9-14H2,3-6H3/b41-31+,42-32+.

What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one?

4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 850.76 g/mol, XLogP of 14.08, 16 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[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 67877207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).