3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one

C38H28Cl4N2O4 — CID 67935382

IUPAC3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one
SMILESCOc1ccc(/C(=C\C2(/C=C(/c3ccc(N)cc3)c3ccc(OC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N)cc2)cc1
InChIInChI=1S/C38H28Cl4N2O4/c1-46-27-15-7-23(8-16-27)29(21-3-11-25(43)12-4-21)19-38(32-31(37(45)48-38)33(39)35(41)36(42)34(32)40)20-30(22-5-13-26(44)14-6-22)24-9-17-28(47-2)18-10-24/h3-20H,43-44H2,1-2H3/b29-19-,30-20-
InChIKeyXHGGYAVGBZPPNH-NAZWXXJZSA-N
MW718.46 g/mol
LogP10.11
Rot. Bonds8

About 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one

3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one (PubChem CID 67935382) has the molecular formula C38H28Cl4N2O4 and a molecular weight of 718.46 g/mol. Its IUPAC name is 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one
PubChem CID67935382
Molecular FormulaC38H28Cl4N2O4
Molecular Weight718.46 g/mol
Exact Mass716.08
IUPAC Name3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one
SMILESCOc1ccc(/C(=C\C2(/C=C(/c3ccc(N)cc3)c3ccc(OC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N)cc2)cc1
InChIInChI=1S/C38H28Cl4N2O4/c1-46-27-15-7-23(8-16-27)29(21-3-11-25(43)12-4-21)19-38(32-31(37(45)48-38)33(39)35(41)36(42)34(32)40)20-30(22-5-13-26(44)14-6-22)24-9-17-28(47-2)18-10-24/h3-20H,43-44H2,1-2H3/b29-19-,30-20-
InChIKeyXHGGYAVGBZPPNH-NAZWXXJZSA-N
XLogP10.11
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.46
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[cyclohexyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
CID 54553325
4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one
CID 66658855
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)-2-ethylphenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one
CID 66658605
4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one
CID 87093759
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
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2-benzofuran-1-one
CID 70420611
4,5,6,7-tetrachloro-3,3-bis[1-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)ethyl]-2-benzofuran-1-one
CID 175350123
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
4-[(E)-2-(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]aniline
CID 122467021
ethane;4-methoxyaniline
CID 144603339
4-methoxyaniline;hydrobromide
CID 518270
(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one (CID 67935382) is 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one is COc1ccc(/C(=C\C2(/C=C(/c3ccc(N)cc3)c3ccc(OC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N)cc2)cc1.
What is the InChIKey of 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one?
The InChIKey is XHGGYAVGBZPPNH-NAZWXXJZSA-N. The full InChI is InChI=1S/C38H28Cl4N2O4/c1-46-27-15-7-23(8-16-27)29(21-3-11-25(43)12-4-21)19-38(32-31(37(45)48-38)33(39)35(41)36(42)34(32)40)20-30(22-5-13-26(44)14-6-22)24-9-17-28(47-2)18-10-24/h3-20H,43-44H2,1-2H3/b29-19-,30-20-.
What are the key properties of 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one?
3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one has a molecular weight of 718.46 g/mol, XLogP of 10.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(Z)-2-(4-aminophenyl)-2-(4-methoxyphenyl)ethenyl]-4,5,6,7-tetrachloro-2-benzofuran-1-one is sourced from PubChem (CID 67935382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).