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

C16H13Br3O3 — CID 16730429

IUPAC3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H13Br3O3/c17-12-3-1-2-11(6-12)9-22-16-13(18)7-10(8-14(16)19)4-5-15(20)21/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyLKIKBJBECFALSP-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.57
Rot. Bonds6

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

3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid (PubChem CID 16730429) has the molecular formula C16H13Br3O3 and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid
PubChem CID16730429
Molecular FormulaC16H13Br3O3
Molecular Weight492.99 g/mol
Exact Mass489.84
IUPAC Name3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H13Br3O3/c17-12-3-1-2-11(6-12)9-22-16-13(18)7-10(8-14(16)19)4-5-15(20)21/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyLKIKBJBECFALSP-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Benzyloxyphenyl)propionic acid
CID 561372
3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid
CID 9933119
3,5-Dibromo-4-(3-Isopropyl-Phenoxy)benzoic Acid
CID 10456830
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid (CID 16730429) is 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is LKIKBJBECFALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br3O3/c17-12-3-1-2-11(6-12)9-22-16-13(18)7-10(8-14(16)19)4-5-15(20)21/h1-3,6-8H,4-5,9H2,(H,20,21).
What are the key properties of 3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 492.99 g/mol, XLogP of 5.57, 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-[(3-bromophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 16730429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).