3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid

C16H14Br2O3 — CID 23648092

IUPAC3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyZCVQDNGOBFARHQ-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.81
Rot. Bonds6

About 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid

3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid (PubChem CID 23648092) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
PubChem CID23648092
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKeyZCVQDNGOBFARHQ-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
3-[3,5-dibromo-4-[[2-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]propanoic acid
CID 69231309
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
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-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid (CID 23648092) is 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid is O=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ZCVQDNGOBFARHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20).
What are the key properties of 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid?
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 414.09 g/mol, XLogP of 4.81, 6 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-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 23648092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).