4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one

C52H52Cl4N2O4 — CID 54553325

IUPAC4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(OC)cc3)c3ccc(N(C)C4CCCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C3CCCCC3)cc2)cc1
InChIInChI=1S/C52H52Cl4N2O4/c1-57(37-11-7-5-8-12-37)39-23-15-33(16-24-39)43(35-19-27-41(60-3)28-20-35)31-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)32-44(36-21-29-42(61-4)30-22-36)34-17-25-40(26-18-34)58(2)38-13-9-6-10-14-38/h15-32,37-38H,5-14H2,1-4H3
InChIKeyZLKLGMPANQPTNZ-UHFFFAOYSA-N
MW910.81 g/mol
LogP14.48
Rot. Bonds12

About 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one

4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 54553325) has the molecular formula C52H52Cl4N2O4 and a molecular weight of 910.81 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID54553325
Molecular FormulaC52H52Cl4N2O4
Molecular Weight910.81 g/mol
Exact Mass908.27
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(C(=CC2(C=C(c3ccc(OC)cc3)c3ccc(N(C)C4CCCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C3CCCCC3)cc2)cc1
InChIInChI=1S/C52H52Cl4N2O4/c1-57(37-11-7-5-8-12-37)39-23-15-33(16-24-39)43(35-19-27-41(60-3)28-20-35)31-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)32-44(36-21-29-42(61-4)30-22-36)34-17-25-40(26-18-34)58(2)38-13-9-6-10-14-38/h15-32,37-38H,5-14H2,1-4H3
InChIKeyZLKLGMPANQPTNZ-UHFFFAOYSA-N
XLogP14.48
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.81
LogP ≤ 514.48
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-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one (CID 54553325) is 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one is COc1ccc(C(=CC2(C=C(c3ccc(OC)cc3)c3ccc(N(C)C4CCCCC4)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C3CCCCC3)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is ZLKLGMPANQPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52Cl4N2O4/c1-57(37-11-7-5-8-12-37)39-23-15-33(16-24-39)43(35-19-27-41(60-3)28-20-35)31-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)32-44(36-21-29-42(61-4)30-22-36)34-17-25-40(26-18-34)58(2)38-13-9-6-10-14-38/h15-32,37-38H,5-14H2,1-4H3.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[2-[4-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 910.81 g/mol, XLogP of 14.48, 12 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-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 54553325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).