3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid

C14H18Br2O3 — CID 11395277

IUPAC3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid
SMILESCC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-9(2)5-6-19-14-11(15)7-10(8-12(14)16)3-4-13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyODAODKMSZRASPS-UHFFFAOYSA-N
MW394.10 g/mol
LogP4.65
Rot. Bonds7

About 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid

3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid (PubChem CID 11395277) has the molecular formula C14H18Br2O3 and a molecular weight of 394.10 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid
PubChem CID11395277
Molecular FormulaC14H18Br2O3
Molecular Weight394.10 g/mol
Exact Mass391.96
IUPAC Name3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid
SMILESCC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-9(2)5-6-19-14-11(15)7-10(8-12(14)16)3-4-13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyODAODKMSZRASPS-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid (CID 11395277) is 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid is CC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br.
What is the InChIKey of 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid?
The InChIKey is ODAODKMSZRASPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3/c1-9(2)5-6-19-14-11(15)7-10(8-12(14)16)3-4-13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid?
3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid has a molecular weight of 394.10 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 11395277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).