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

C50H50Cl6N2O6 — CID 18632616

IUPAC4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1ccc(/C(=C/C2(/C=C(\c3ccc(OC)c(OC)c3)c3ccc(CC)cc3NCCCCl)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(OC)c(OC)c2)c(NCCCCl)c1
InChIInChI=1S/C50H50Cl6N2O6/c1-7-29-11-15-33(37(23-29)57-21-9-19-51)35(31-13-17-39(60-3)41(25-31)62-5)27-50(44-43(49(59)64-50)45(53)47(55)48(56)46(44)54)28-36(32-14-18-40(61-4)42(26-32)63-6)34-16-12-30(8-2)24-38(34)58-22-10-20-52/h11-18,23-28,57-58H,7-10,19-22H2,1-6H3/b35-27+,36-28+
InChIKeySYVCOFXINUIOLN-JEVCVBCSSA-N
MW987.68 g/mol
LogP14.17
Rot. Bonds20

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

4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 18632616) has the molecular formula C50H50Cl6N2O6 and a molecular weight of 987.68 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID18632616
Molecular FormulaC50H50Cl6N2O6
Molecular Weight987.68 g/mol
Exact Mass984.18
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCc1ccc(/C(=C/C2(/C=C(\c3ccc(OC)c(OC)c3)c3ccc(CC)cc3NCCCCl)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(OC)c(OC)c2)c(NCCCCl)c1
InChIInChI=1S/C50H50Cl6N2O6/c1-7-29-11-15-33(37(23-29)57-21-9-19-51)35(31-13-17-39(60-3)41(25-31)62-5)27-50(44-43(49(59)64-50)45(53)47(55)48(56)46(44)54)28-36(32-14-18-40(61-4)42(26-32)63-6)34-16-12-30(8-2)24-38(34)58-22-10-20-52/h11-18,23-28,57-58H,7-10,19-22H2,1-6H3/b35-27+,36-28+
InChIKeySYVCOFXINUIOLN-JEVCVBCSSA-N
XLogP14.17
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.68
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 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) is 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one is CCc1ccc(/C(=C/C2(/C=C(\c3ccc(OC)c(OC)c3)c3ccc(CC)cc3NCCCCl)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(OC)c(OC)c2)c(NCCCCl)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is SYVCOFXINUIOLN-JEVCVBCSSA-N. The full InChI is InChI=1S/C50H50Cl6N2O6/c1-7-29-11-15-33(37(23-29)57-21-9-19-51)35(31-13-17-39(60-3)41(25-31)62-5)27-50(44-43(49(59)64-50)45(53)47(55)48(56)46(44)54)28-36(32-14-18-40(61-4)42(26-32)63-6)34-16-12-30(8-2)24-38(34)58-22-10-20-52/h11-18,23-28,57-58H,7-10,19-22H2,1-6H3/b35-27+,36-28+.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 987.68 g/mol, XLogP of 14.17, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3,3-bis[(E)-2-[2-(3-chloropropylamino)-4-ethylphenyl]-2-(3,4-dimethoxyphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 18632616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).