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

C44H40Cl4N2O4 — CID 66658855

IUPAC4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(/C(=C\C2(/C=C(/c3ccc(N(C)C)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C44H40Cl4N2O4/c1-25-21-31(52-7)17-19-33(25)35(27-9-13-29(14-10-27)49(3)4)23-44(38-37(43(51)54-44)39(45)41(47)42(48)40(38)46)24-36(28-11-15-30(16-12-28)50(5)6)34-20-18-32(53-8)22-26(34)2/h9-24H,1-8H3/b35-23-,36-24-
InChIKeySOKXJWKTPNXTEF-RXCNPGAZSA-N
MW802.63 g/mol
LogP11.70
Rot. Bonds10

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

4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 66658855) has the molecular formula C44H40Cl4N2O4 and a molecular weight of 802.63 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID66658855
Molecular FormulaC44H40Cl4N2O4
Molecular Weight802.63 g/mol
Exact Mass800.17
IUPAC Name4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCOc1ccc(/C(=C\C2(/C=C(/c3ccc(N(C)C)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C44H40Cl4N2O4/c1-25-21-31(52-7)17-19-33(25)35(27-9-13-29(14-10-27)49(3)4)23-44(38-37(43(51)54-44)39(45)41(47)42(48)40(38)46)24-36(28-11-15-30(16-12-28)50(5)6)34-20-18-32(53-8)22-26(34)2/h9-24H,1-8H3/b35-23-,36-24-
InChIKeySOKXJWKTPNXTEF-RXCNPGAZSA-N
XLogP11.70
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.63
LogP ≤ 511.70
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[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 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) is 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one is COc1ccc(/C(=C\C2(/C=C(/c3ccc(N(C)C)cc3)c3ccc(OC)cc3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is SOKXJWKTPNXTEF-RXCNPGAZSA-N. The full InChI is InChI=1S/C44H40Cl4N2O4/c1-25-21-31(52-7)17-19-33(25)35(27-9-13-29(14-10-27)49(3)4)23-44(38-37(43(51)54-44)39(45)41(47)42(48)40(38)46)24-36(28-11-15-30(16-12-28)50(5)6)34-20-18-32(53-8)22-26(34)2/h9-24H,1-8H3/b35-23-,36-24-.
What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3,3-bis[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 802.63 g/mol, XLogP of 11.70, 10 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[(Z)-2-[4-(dimethylamino)phenyl]-2-(4-methoxy-2-methylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 66658855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).