1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol

C18H21BrO2 — CID 11233364

IUPAC1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol
SMILESOCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrO2/c19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20/h5-12,18,20-21H,1-4,13H2
InChIKeyLMAQQWFTJVNXJD-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.70
Rot. Bonds7

About 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol

1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol (PubChem CID 11233364) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol
PubChem CID11233364
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol
SMILESOCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrO2/c19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20/h5-12,18,20-21H,1-4,13H2
InChIKeyLMAQQWFTJVNXJD-UHFFFAOYSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol (CID 11233364) is 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol is OCCCCCC(O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol?
The InChIKey is LMAQQWFTJVNXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c19-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(21)4-2-1-3-13-20/h5-12,18,20-21H,1-4,13H2.
What are the key properties of 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol?
1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol has a molecular weight of 349.27 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol is sourced from PubChem (CID 11233364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).