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

C19H20Br2O4 — CID 10299000

IUPAC3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCCCOc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H20Br2O4/c1-2-8-24-15-5-3-4-14(9-15)12-25-19-16(20)10-13(11-17(19)21)6-7-18(22)23/h3-5,9-11H,2,6-8,12H2,1H3,(H,22,23)
InChIKeyRJVCDLHUJKJCKX-UHFFFAOYSA-N
MW472.17 g/mol
LogP5.60
Rot. Bonds9

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

3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10299000) has the molecular formula C19H20Br2O4 and a molecular weight of 472.17 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID10299000
Molecular FormulaC19H20Br2O4
Molecular Weight472.17 g/mol
Exact Mass469.97
IUPAC Name3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCCCOc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C19H20Br2O4/c1-2-8-24-15-5-3-4-14(9-15)12-25-19-16(20)10-13(11-17(19)21)6-7-18(22)23/h3-5,9-11H,2,6-8,12H2,1H3,(H,22,23)
InChIKeyRJVCDLHUJKJCKX-UHFFFAOYSA-N
XLogP5.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
CID 159079443
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
CID 69233642
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid (CID 10299000) is 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid is CCCOc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is RJVCDLHUJKJCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O4/c1-2-8-24-15-5-3-4-14(9-15)12-25-19-16(20)10-13(11-17(19)21)6-7-18(22)23/h3-5,9-11H,2,6-8,12H2,1H3,(H,22,23).
What are the key properties of 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 472.17 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10299000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).