4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one

C52H56Br4N2O4 — CID 88521437

IUPAC4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCCCCCOc1ccc(/C(=C/C2(/C=C(/c3ccc(OCCCCCC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C52H56Br4N2O4/c1-7-9-11-13-31-60-41-27-19-37(20-28-41)43(35-15-23-39(24-16-35)57(3)4)33-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)34-44(36-17-25-40(26-18-36)58(5)6)38-21-29-42(30-22-38)61-32-14-12-10-8-2/h15-30,33-34H,7-14,31-32H2,1-6H3/b43-33+,44-34+
InChIKeyVFWBLEWEXGXHOP-WRFCJWBBSA-N
MW1092.65 g/mol
LogP15.42
Rot. Bonds20

About 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one

4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 88521437) has the molecular formula C52H56Br4N2O4 and a molecular weight of 1092.65 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID88521437
Molecular FormulaC52H56Br4N2O4
Molecular Weight1092.65 g/mol
Exact Mass1088.10
IUPAC Name4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCCCCCOc1ccc(/C(=C/C2(/C=C(/c3ccc(OCCCCCC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C52H56Br4N2O4/c1-7-9-11-13-31-60-41-27-19-37(20-28-41)43(35-15-23-39(24-16-35)57(3)4)33-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)34-44(36-17-25-40(26-18-36)58(5)6)38-21-29-42(30-22-38)61-32-14-12-10-8-2/h15-30,33-34H,7-14,31-32H2,1-6H3/b43-33+,44-34+
InChIKeyVFWBLEWEXGXHOP-WRFCJWBBSA-N
XLogP15.42
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.65
LogP ≤ 515.42
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': 'Aliphatic_long_chain', '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-hexoxy-N,N-dimethylaniline
CID 19782341
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
CID 132573515
CID 154595634
CID 154595634
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108581001
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one
CID 21299061
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
(4Z)-1-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108652820

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one (CID 88521437) is 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one is CCCCCCOc1ccc(/C(=C/C2(/C=C(/c3ccc(OCCCCCC)cc3)c3ccc(N(C)C)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is VFWBLEWEXGXHOP-WRFCJWBBSA-N. The full InChI is InChI=1S/C52H56Br4N2O4/c1-7-9-11-13-31-60-41-27-19-37(20-28-41)43(35-15-23-39(24-16-35)57(3)4)33-52(46-45(51(59)62-52)47(53)49(55)50(56)48(46)54)34-44(36-17-25-40(26-18-36)58(5)6)38-21-29-42(30-22-38)61-32-14-12-10-8-2/h15-30,33-34H,7-14,31-32H2,1-6H3/b43-33+,44-34+.
What are the key properties of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 1092.65 g/mol, XLogP of 15.42, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(dimethylamino)phenyl]-2-(4-hexoxyphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 88521437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).