4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid

C17H17BrO4 — CID 25178580

IUPAC4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrO4/c18-14-3-1-2-12(10-14)11-22-15-6-4-13(5-7-15)16(19)8-9-17(20)21/h1-7,10,16,19H,8-9,11H2,(H,20,21)
InChIKeyKTDVWDYVGLKBFY-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.93
Rot. Bonds7

About 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid

4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid (PubChem CID 25178580) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid
PubChem CID25178580
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrO4/c18-14-3-1-2-12(10-14)11-22-15-6-4-13(5-7-15)16(19)8-9-17(20)21/h1-7,10,16,19H,8-9,11H2,(H,20,21)
InChIKeyKTDVWDYVGLKBFY-UHFFFAOYSA-N
XLogP3.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10186123
{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10207287
(S)-3-(4-(3,5-dibromocinnamyloxy)phenyl)-2-ethoxypropanoic acid
CID 44441213
3-{4-[(3-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54584098
3-{4-[(4-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54585039
3-Ethoxy-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 58172991

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid (CID 25178580) is 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid is O=C(O)CCC(O)c1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid?
The InChIKey is KTDVWDYVGLKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c18-14-3-1-2-12(10-14)11-22-15-6-4-13(5-7-15)16(19)8-9-17(20)21/h1-7,10,16,19H,8-9,11H2,(H,20,21).
What are the key properties of 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid?
4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid has a molecular weight of 365.22 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromophenyl)methoxy]phenyl]-4-hydroxybutanoic acid is sourced from PubChem (CID 25178580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).