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

C48H44Cl4N2O2 — CID 21273043

IUPAC4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1ccc(/C(=C\C2(/C=C(\c3ccc(CC)cc3)c3ccc(N4CCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C48H44Cl4N2O2/c1-3-31-9-13-33(14-10-31)39(35-17-21-37(22-18-35)53-25-5-6-26-53)29-48(42-41(47(55)56-48)43(49)45(51)46(52)44(42)50)30-40(34-15-11-32(4-2)12-16-34)36-19-23-38(24-20-36)54-27-7-8-28-54/h9-24,29-30H,3-8,25-28H2,1-2H3/b39-29+,40-30+
InChIKeyVDMXAQXJQAVQJM-NXRKLTDKSA-N
MW822.70 g/mol
LogP13.25
Rot. Bonds10

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

4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 21273043) has the molecular formula C48H44Cl4N2O2 and a molecular weight of 822.70 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID21273043
Molecular FormulaC48H44Cl4N2O2
Molecular Weight822.70 g/mol
Exact Mass820.22
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1ccc(/C(=C\C2(/C=C(\c3ccc(CC)cc3)c3ccc(N4CCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C48H44Cl4N2O2/c1-3-31-9-13-33(14-10-31)39(35-17-21-37(22-18-35)53-25-5-6-26-53)29-48(42-41(47(55)56-48)43(49)45(51)46(52)44(42)50)30-40(34-15-11-32(4-2)12-16-34)36-19-23-38(24-20-36)54-27-7-8-28-54/h9-24,29-30H,3-8,25-28H2,1-2H3/b39-29+,40-30+
InChIKeyVDMXAQXJQAVQJM-NXRKLTDKSA-N
XLogP13.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.70
LogP ≤ 513.25
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[(E)-2-(4-ethylphenyl)-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-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (CID 21273043) is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is CCc1ccc(/C(=C\C2(/C=C(\c3ccc(CC)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-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is VDMXAQXJQAVQJM-NXRKLTDKSA-N. The full InChI is InChI=1S/C48H44Cl4N2O2/c1-3-31-9-13-33(14-10-31)39(35-17-21-37(22-18-35)53-25-5-6-26-53)29-48(42-41(47(55)56-48)43(49)45(51)46(52)44(42)50)30-40(34-15-11-32(4-2)12-16-34)36-19-23-38(24-20-36)54-27-7-8-28-54/h9-24,29-30H,3-8,25-28H2,1-2H3/b39-29+,40-30+.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(E)-2-(4-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 822.70 g/mol, XLogP of 13.25, 10 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-ethylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 21273043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).