3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid

C22H19BrO4 — CID 118642235

IUPAC3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrO4/c23-18-9-11-19(12-10-18)27-20-6-3-4-16(14-20)15-26-21-7-2-1-5-17(21)8-13-22(24)25/h1-7,9-12,14H,8,13,15H2,(H,24,25)
InChIKeyPXNYKBSSWYBRKN-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.84
Rot. Bonds8

About 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid

3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 118642235) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
PubChem CID118642235
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrO4/c23-18-9-11-19(12-10-18)27-20-6-3-4-16(14-20)15-26-21-7-2-1-5-17(21)8-13-22(24)25/h1-7,9-12,14H,8,13,15H2,(H,24,25)
InChIKeyPXNYKBSSWYBRKN-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989950
ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989949
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
1-ethoxy-2-[(3-phenoxyphenyl)methylperoxymethyl]benzene
CID 57058545
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid (CID 118642235) is 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCc1cccc(Oc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PXNYKBSSWYBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c23-18-9-11-19(12-10-18)27-20-6-3-4-16(14-20)15-26-21-7-2-1-5-17(21)8-13-22(24)25/h1-7,9-12,14H,8,13,15H2,(H,24,25).
What are the key properties of 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid?
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 427.29 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118642235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).