1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol

C114H139Br2F3O11 — CID 159677721

IUPAC1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol
SMILESCCCCCCC(O)c1ccc(-c2ccc(F)cc2)cc1.CCCCCOC(CCCCCO)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2F)cc1.OCCCCCC(O)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C23H32O2.C19H23FO.C18H20BrFO2.C18H21BrO2.C18H21FO2.C18H22O2/c1-2-3-10-19-25-23(13-8-5-9-18-24)22-16-14-21(15-17-22)20-11-6-4-7-12-20;1-2-3-4-5-6-19(21)17-9-7-15(8-10-17)16-11-13-18(20)14-12-16;19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21;19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20;19-17-7-4-3-6-16(17)14-9-11-15(12-10-14)18(21)8-2-1-5-13-20;19-14-6-2-5-9-18(20)17-12-10-16(11-13-17)15-7-3-1-4-8-15/h4,6-7,11-12,14-17,23-24H,2-3,5,8-10,13,18-19H2,1H3;7-14,19,21H,2-6H2,1H3;5-10,12,18,21-22H,1-4,11H2;5-12,18,20-21H,1-4,13H2;3-4,6-7,9-12,18,20-21H,1-2,5,8,13H2;1,3-4,7-8,10-13,18-20H,2,5-6,9,14H2
InChIKeyMUUZUSOQVNTDQZ-UHFFFAOYSA-N
MW1902.16 g/mol
LogP29.21
Rot. Bonds47

About 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol

1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol (PubChem CID 159677721) has the molecular formula C114H139Br2F3O11 and a molecular weight of 1902.16 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol.

Molecular Properties

Compound Name1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol
PubChem CID159677721
Molecular FormulaC114H139Br2F3O11
Molecular Weight1902.16 g/mol
Exact Mass1898.86
IUPAC Name1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol
SMILESCCCCCCC(O)c1ccc(-c2ccc(F)cc2)cc1.CCCCCOC(CCCCCO)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2F)cc1.OCCCCCC(O)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C23H32O2.C19H23FO.C18H20BrFO2.C18H21BrO2.C18H21FO2.C18H22O2/c1-2-3-10-19-25-23(13-8-5-9-18-24)22-16-14-21(15-17-22)20-11-6-4-7-12-20;1-2-3-4-5-6-19(21)17-9-7-15(8-10-17)16-11-13-18(20)14-12-16;19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21;19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20;19-17-7-4-3-6-16(17)14-9-11-15(12-10-14)18(21)8-2-1-5-13-20;19-14-6-2-5-9-18(20)17-12-10-16(11-13-17)15-7-3-1-4-8-15/h4,6-7,11-12,14-17,23-24H,2-3,5,8-10,13,18-19H2,1H3;7-14,19,21H,2-6H2,1H3;5-10,12,18,21-22H,1-4,11H2;5-12,18,20-21H,1-4,13H2;3-4,6-7,9-12,18,20-21H,1-2,5,8,13H2;1,3-4,7-8,10-13,18-20H,2,5-6,9,14H2
InChIKeyMUUZUSOQVNTDQZ-UHFFFAOYSA-N
XLogP29.21
TPSA211.53 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001902.16
LogP ≤ 529.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol?
The IUPAC name of 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol (CID 159677721) is 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol.
What is the SMILES notation for 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol?
The canonical SMILES for 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol is CCCCCCC(O)c1ccc(-c2ccc(F)cc2)cc1.CCCCCOC(CCCCCO)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1.OCCCCCC(O)c1ccc(-c2ccc(Br)cc2F)cc1.OCCCCCC(O)c1ccc(-c2ccccc2)cc1.OCCCCCC(O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol?
The InChIKey is MUUZUSOQVNTDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2.C19H23FO.C18H20BrFO2.C18H21BrO2.C18H21FO2.C18H22O2/c1-2-3-10-19-25-23(13-8-5-9-18-24)22-16-14-21(15-17-22)20-11-6-4-7-12-20;1-2-3-4-5-6-19(21)17-9-7-15(8-10-17)16-11-13-18(20)14-12-16;19-15-9-10-16(17(20)12-15)13-5-7-14(8-6-13)18(22)4-2-1-3-11-21;19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20;19-17-7-4-3-6-16(17)14-9-11-15(12-10-14)18(21)8-2-1-5-13-20;19-14-6-2-5-9-18(20)17-12-10-16(11-13-17)15-7-3-1-4-8-15/h4,6-7,11-12,14-17,23-24H,2-3,5,8-10,13,18-19H2,1H3;7-14,19,21H,2-6H2,1H3;5-10,12,18,21-22H,1-4,11H2;5-12,18,20-21H,1-4,13H2;3-4,6-7,9-12,18,20-21H,1-2,5,8,13H2;1,3-4,7-8,10-13,18-20H,2,5-6,9,14H2.
What are the key properties of 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol?
1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol has a molecular weight of 1902.16 g/mol, XLogP of 29.21, 47 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]heptan-1-ol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;1-(4-phenylphenyl)hexane-1,6-diol is sourced from PubChem (CID 159677721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).