3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol

C16H16Br2O2 — CID 21322597

IUPAC3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(-c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H16Br2O2/c1-16(20,8-9-19)12-4-2-11(3-5-12)14-7-6-13(17)10-15(14)18/h2-7,10,19-20H,8-9H2,1H3
InChIKeyOMXYQEBZQZQKGP-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.47
Rot. Bonds4

About 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol

3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol (PubChem CID 21322597) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol
PubChem CID21322597
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(-c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H16Br2O2/c1-16(20,8-9-19)12-4-2-11(3-5-12)14-7-6-13(17)10-15(14)18/h2-7,10,19-20H,8-9H2,1H3
InChIKeyOMXYQEBZQZQKGP-UHFFFAOYSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol?
The IUPAC name of 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol (CID 21322597) is 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol.
What is the SMILES notation for 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol?
The canonical SMILES for 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol is CC(O)(CCO)c1ccc(-c2ccc(Br)cc2Br)cc1.
What is the InChIKey of 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol?
The InChIKey is OMXYQEBZQZQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-16(20,8-9-19)12-4-2-11(3-5-12)14-7-6-13(17)10-15(14)18/h2-7,10,19-20H,8-9H2,1H3.
What are the key properties of 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol?
3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol has a molecular weight of 400.11 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dibromophenyl)phenyl]butane-1,3-diol is sourced from PubChem (CID 21322597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).