bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol

C67H72Br4O6 — CID 157066040

IUPACbis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol
SMILESCCCC(c1ccccc1)c1cc(Br)ccc1OC.CCCC(c1ccccc1)c1cc(Br)ccc1OC.COc1ccc(Br)cc1C(CC(C)=O)c1ccccc1.COc1ccc(Br)cc1C(CCO)c1ccccc1
InChIInChI=1S/C17H17BrO2.2C17H19BrO.C16H17BrO2/c1-12(19)10-15(13-6-4-3-5-7-13)16-11-14(18)8-9-17(16)20-2;2*1-3-7-15(13-8-5-4-6-9-13)16-12-14(18)10-11-17(16)19-2;1-19-16-8-7-13(17)11-15(16)14(9-10-18)12-5-3-2-4-6-12/h3-9,11,15H,10H2,1-2H3;2*4-6,8-12,15H,3,7H2,1-2H3;2-8,11,14,18H,9-10H2,1H3
InChIKeyABWQMYMLWUCZEE-UHFFFAOYSA-N
MW1292.92 g/mol
LogP19.32
Rot. Bonds20

About bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol

bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol (PubChem CID 157066040) has the molecular formula C67H72Br4O6 and a molecular weight of 1292.92 g/mol. Its IUPAC name is bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Namebis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol
PubChem CID157066040
Molecular FormulaC67H72Br4O6
Molecular Weight1292.92 g/mol
Exact Mass1288.21
IUPAC Namebis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol
SMILESCCCC(c1ccccc1)c1cc(Br)ccc1OC.CCCC(c1ccccc1)c1cc(Br)ccc1OC.COc1ccc(Br)cc1C(CC(C)=O)c1ccccc1.COc1ccc(Br)cc1C(CCO)c1ccccc1
InChIInChI=1S/C17H17BrO2.2C17H19BrO.C16H17BrO2/c1-12(19)10-15(13-6-4-3-5-7-13)16-11-14(18)8-9-17(16)20-2;2*1-3-7-15(13-8-5-4-6-9-13)16-12-14(18)10-11-17(16)19-2;1-19-16-8-7-13(17)11-15(16)14(9-10-18)12-5-3-2-4-6-12/h3-9,11,15H,10H2,1-2H3;2*4-6,8-12,15H,3,7H2,1-2H3;2-8,11,14,18H,9-10H2,1H3
InChIKeyABWQMYMLWUCZEE-UHFFFAOYSA-N
XLogP19.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.92
LogP ≤ 519.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol with MolForge

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Related Compounds

(3R)-3-(5-ethyl-2-methoxyphenyl)-3-phenylpropan-1-ol
CID 66730972
1-bromo-4-[1-(2-methoxyphenyl)butyl]benzene
CID 58302960
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol?
The IUPAC name of bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol (CID 157066040) is bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol.
What is the SMILES notation for bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol?
The canonical SMILES for bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol is CCCC(c1ccccc1)c1cc(Br)ccc1OC.CCCC(c1ccccc1)c1cc(Br)ccc1OC.COc1ccc(Br)cc1C(CC(C)=O)c1ccccc1.COc1ccc(Br)cc1C(CCO)c1ccccc1.
What is the InChIKey of bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol?
The InChIKey is ABWQMYMLWUCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2.2C17H19BrO.C16H17BrO2/c1-12(19)10-15(13-6-4-3-5-7-13)16-11-14(18)8-9-17(16)20-2;2*1-3-7-15(13-8-5-4-6-9-13)16-12-14(18)10-11-17(16)19-2;1-19-16-8-7-13(17)11-15(16)14(9-10-18)12-5-3-2-4-6-12/h3-9,11,15H,10H2,1-2H3;2*4-6,8-12,15H,3,7H2,1-2H3;2-8,11,14,18H,9-10H2,1H3.
What are the key properties of bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol?
bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol has a molecular weight of 1292.92 g/mol, XLogP of 19.32, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-1-methoxy-2-(1-phenylbutyl)benzene);4-(5-bromo-2-methoxyphenyl)-4-phenylbutan-2-one;3-(5-bromo-2-methoxyphenyl)-3-phenylpropan-1-ol is sourced from PubChem (CID 157066040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).