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

C56H60Cl4N2O4 — CID 54480691

IUPAC4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(OC)c(C)c3)c3ccc(C)cc3NCC3CCCCC3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(C)cc2NCC2CCCCC2)cc1C
InChIInChI=1S/C56H60Cl4N2O4/c1-33-17-21-41(45(25-33)61-31-37-13-9-7-10-14-37)43(39-19-23-47(64-5)35(3)27-39)29-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)30-44(40-20-24-48(65-6)36(4)28-40)42-22-18-34(2)26-46(42)62-32-38-15-11-8-12-16-38/h17-30,37-38,61-62H,7-16,31-32H2,1-6H3
InChIKeyXOUJNRYXXKCNIV-UHFFFAOYSA-N
MW966.92 g/mol
LogP16.16
Rot. Bonds14

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

4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 54480691) has the molecular formula C56H60Cl4N2O4 and a molecular weight of 966.92 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID54480691
Molecular FormulaC56H60Cl4N2O4
Molecular Weight966.92 g/mol
Exact Mass964.33
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(OC)c(C)c3)c3ccc(C)cc3NCC3CCCCC3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(C)cc2NCC2CCCCC2)cc1C
InChIInChI=1S/C56H60Cl4N2O4/c1-33-17-21-41(45(25-33)61-31-37-13-9-7-10-14-37)43(39-19-23-47(64-5)35(3)27-39)29-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)30-44(40-20-24-48(65-6)36(4)28-40)42-22-18-34(2)26-46(42)62-32-38-15-11-8-12-16-38/h17-30,37-38,61-62H,7-16,31-32H2,1-6H3
InChIKeyXOUJNRYXXKCNIV-UHFFFAOYSA-N
XLogP16.16
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.92
LogP ≤ 516.16
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'}

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Related Compounds

4,5,6,7-tetrachloro-3,3-bis[2-[4-(dimethylamino)phenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one
CID 54163952
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one
CID 18632616
N-(cyclopentylmethyl)-2-methoxy-5-methylaniline
CID 61344463
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
CID 66658605
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
N-(cyclohexylmethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 142023630
N-(cyclohexylmethyl)-4-methylaniline;2-methoxy-4-methyl-N-(oxan-4-ylmethyl)aniline
CID 153334069
N-(cyclooctylmethyl)-3-methylaniline
CID 114207672
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
4,7-dibromo-5,6-dichloro-3,3-bis[2-[4-[1-(2-cyclohexylethoxy)ethylamino]phenyl]-2-phenylethenyl]-2-benzofuran-1-one
CID 173375445
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one (CID 54480691) is 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one is COc1ccc(C(=CC2(C=C(c3ccc(OC)c(C)c3)c3ccc(C)cc3NCC3CCCCC3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(C)cc2NCC2CCCCC2)cc1C.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is XOUJNRYXXKCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60Cl4N2O4/c1-33-17-21-41(45(25-33)61-31-37-13-9-7-10-14-37)43(39-19-23-47(64-5)35(3)27-39)29-56(50-49(55(63)66-56)51(57)53(59)54(60)52(50)58)30-44(40-20-24-48(65-6)36(4)28-40)42-22-18-34(2)26-46(42)62-32-38-15-11-8-12-16-38/h17-30,37-38,61-62H,7-16,31-32H2,1-6H3.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[2-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 966.92 g/mol, XLogP of 16.16, 14 rotatable bonds, 2 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-[2-(cyclohexylmethylamino)-4-methylphenyl]-2-(4-methoxy-3-methylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 54480691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).