2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid

C17H17BrO3 — CID 105345020

IUPAC2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(COCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-12(17(19)20)15-6-2-13(3-7-15)10-21-11-14-4-8-16(18)9-5-14/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyJSCVDYBNCHIIHH-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.35
Rot. Bonds6

About 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid

2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid (PubChem CID 105345020) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
PubChem CID105345020
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(COCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-12(17(19)20)15-6-2-13(3-7-15)10-21-11-14-4-8-16(18)9-5-14/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyJSCVDYBNCHIIHH-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-(2-ethylbutoxymethyl)phenyl]propanoic acid
CID 114208234
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
2-[4-(cyclopentylmethoxymethyl)phenyl]propanoic acid
CID 105344994
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-[4-(1-phenylethoxymethyl)phenyl]propanoic acid
CID 105344853
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
2-[4-(cyclobutyloxymethyl)phenyl]propanoic acid
CID 105344947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid (CID 105345020) is 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(COCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid?
The InChIKey is JSCVDYBNCHIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-12(17(19)20)15-6-2-13(3-7-15)10-21-11-14-4-8-16(18)9-5-14/h2-9,12H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid?
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).