1,4-bis(4-bromophenyl)butane-1,4-diol

C16H16Br2O2 — CID 11463722

IUPAC1,4-bis(4-bromophenyl)butane-1,4-diol
SMILESOC(CCC(O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16Br2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8,15-16,19-20H,9-10H2
InChIKeyQIKOSKKKYJUHSX-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.76
Rot. Bonds5

About 1,4-bis(4-bromophenyl)butane-1,4-diol

1,4-bis(4-bromophenyl)butane-1,4-diol (PubChem CID 11463722) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 1,4-bis(4-bromophenyl)butane-1,4-diol.

Molecular Properties

Compound Name1,4-bis(4-bromophenyl)butane-1,4-diol
PubChem CID11463722
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name1,4-bis(4-bromophenyl)butane-1,4-diol
SMILESOC(CCC(O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16Br2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8,15-16,19-20H,9-10H2
InChIKeyQIKOSKKKYJUHSX-UHFFFAOYSA-N
XLogP4.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

p-Bromobenzhydryl alcohol
CID 98221
(3-Bromophenyl)(phenyl)methanol
CID 285827
1-(4-Bromophenyl)ethanol
CID 95352
(4-Bromophenyl)(cyclopropyl)methanol
CID 123566
Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024
2-Bromo-alpha-phenylbenzenemethanol
CID 11425518

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromophenyl)butane-1,4-diol?
The IUPAC name of 1,4-bis(4-bromophenyl)butane-1,4-diol (CID 11463722) is 1,4-bis(4-bromophenyl)butane-1,4-diol.
What is the SMILES notation for 1,4-bis(4-bromophenyl)butane-1,4-diol?
The canonical SMILES for 1,4-bis(4-bromophenyl)butane-1,4-diol is OC(CCC(O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1,4-bis(4-bromophenyl)butane-1,4-diol?
The InChIKey is QIKOSKKKYJUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8,15-16,19-20H,9-10H2.
What are the key properties of 1,4-bis(4-bromophenyl)butane-1,4-diol?
1,4-bis(4-bromophenyl)butane-1,4-diol has a molecular weight of 400.11 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-bromophenyl)butane-1,4-diol is sourced from PubChem (CID 11463722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).