4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one

C56H60Br2Cl2N2O4 — CID 173375445

IUPAC4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one
SMILESCC(Nc1ccc(C(=CC2(C=C(c3ccccc3)c3ccc(NC(C)OCCC4CCCCC4)cc3)OC(=O)c3c(Br)c(Cl)c(Cl)c(Br)c32)c2ccccc2)cc1)OCCC1CCCCC1
InChIInChI=1S/C56H60Br2Cl2N2O4/c1-37(64-33-31-39-15-7-3-8-16-39)61-45-27-23-43(24-28-45)47(41-19-11-5-12-20-41)35-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)36-48(42-21-13-6-14-22-42)44-25-29-46(30-26-44)62-38(2)65-34-32-40-17-9-4-10-18-40/h5-6,11-14,19-30,35-40,61-62H,3-4,7-10,15-18,31-34H2,1-2H3
InChIKeyPWQMOOIYGQVCEF-UHFFFAOYSA-N
MW1055.82 g/mol
LogP16.64
Rot. Bonds18

About 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one

4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one (PubChem CID 173375445) has the molecular formula C56H60Br2Cl2N2O4 and a molecular weight of 1055.82 g/mol. Its IUPAC name is 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one
PubChem CID173375445
Molecular FormulaC56H60Br2Cl2N2O4
Molecular Weight1055.82 g/mol
Exact Mass1052.23
IUPAC Name4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one
SMILESCC(Nc1ccc(C(=CC2(C=C(c3ccccc3)c3ccc(NC(C)OCCC4CCCCC4)cc3)OC(=O)c3c(Br)c(Cl)c(Cl)c(Br)c32)c2ccccc2)cc1)OCCC1CCCCC1
InChIInChI=1S/C56H60Br2Cl2N2O4/c1-37(64-33-31-39-15-7-3-8-16-39)61-45-27-23-43(24-28-45)47(41-19-11-5-12-20-41)35-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)36-48(42-21-13-6-14-22-42)44-25-29-46(30-26-44)62-38(2)65-34-32-40-17-9-4-10-18-40/h5-6,11-14,19-30,35-40,61-62H,3-4,7-10,15-18,31-34H2,1-2H3
InChIKeyPWQMOOIYGQVCEF-UHFFFAOYSA-N
XLogP16.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.82
LogP ≤ 516.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one (CID 173375445) is 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one is CC(Nc1ccc(C(=CC2(C=C(c3ccccc3)c3ccc(NC(C)OCCC4CCCCC4)cc3)OC(=O)c3c(Br)c(Cl)c(Cl)c(Br)c32)c2ccccc2)cc1)OCCC1CCCCC1.
What is the InChIKey of 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one?
The InChIKey is PWQMOOIYGQVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60Br2Cl2N2O4/c1-37(64-33-31-39-15-7-3-8-16-39)61-45-27-23-43(24-28-45)47(41-19-11-5-12-20-41)35-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)36-48(42-21-13-6-14-22-42)44-25-29-46(30-26-44)62-38(2)65-34-32-40-17-9-4-10-18-40/h5-6,11-14,19-30,35-40,61-62H,3-4,7-10,15-18,31-34H2,1-2H3.
What are the key properties of 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one?
4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one has a molecular weight of 1055.82 g/mol, XLogP of 16.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 173375445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).