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

C48H44Cl4N2O4 — CID 54542072

IUPAC4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(N4CCCC4)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C48H44Cl4N2O4/c1-29-25-35(56-3)17-19-37(29)39(31-9-13-33(14-10-31)53-21-5-6-22-53)27-48(42-41(47(55)58-48)43(49)45(51)46(52)44(42)50)28-40(38-20-18-36(57-4)26-30(38)2)32-11-15-34(16-12-32)54-23-7-8-24-54/h9-20,25-28H,5-8,21-24H2,1-4H3
InChIKeyZDXPGBCXKMXZDM-UHFFFAOYSA-N
MW854.70 g/mol
LogP12.76
Rot. Bonds10

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

4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 54542072) has the molecular formula C48H44Cl4N2O4 and a molecular weight of 854.70 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID54542072
Molecular FormulaC48H44Cl4N2O4
Molecular Weight854.70 g/mol
Exact Mass852.21
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(N4CCCC4)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C48H44Cl4N2O4/c1-29-25-35(56-3)17-19-37(29)39(31-9-13-33(14-10-31)53-21-5-6-22-53)27-48(42-41(47(55)58-48)43(49)45(51)46(52)44(42)50)28-40(38-20-18-36(57-4)26-30(38)2)32-11-15-34(16-12-32)54-23-7-8-24-54/h9-20,25-28H,5-8,21-24H2,1-4H3
InChIKeyZDXPGBCXKMXZDM-UHFFFAOYSA-N
XLogP12.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.70
LogP ≤ 512.76
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[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one (CID 54542072) is 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is COc1ccc(C(=CC2(C=C(c3ccc(N4CCCC4)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N3CCCC3)cc2)c(C)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is ZDXPGBCXKMXZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl4N2O4/c1-29-25-35(56-3)17-19-37(29)39(31-9-13-33(14-10-31)53-21-5-6-22-53)27-48(42-41(47(55)58-48)43(49)45(51)46(52)44(42)50)28-40(38-20-18-36(57-4)26-30(38)2)32-11-15-34(16-12-32)54-23-7-8-24-54/h9-20,25-28H,5-8,21-24H2,1-4H3.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 854.70 g/mol, XLogP of 12.76, 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[2-(4-methoxy-2-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 54542072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).