3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid

C18H19BrO3 — CID 10808678

IUPAC3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OC(Cc2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C18H19BrO3/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)
InChIKeyJBOONSRGVKVSGX-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.65
Rot. Bonds6

About 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid

3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid (PubChem CID 10808678) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
PubChem CID10808678
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OC(Cc2ccc(Br)cc2)C(=O)O)cc1
InChIInChI=1S/C18H19BrO3/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)
InChIKeyJBOONSRGVKVSGX-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid (CID 10808678) is 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid is CC(C)c1ccc(OC(Cc2ccc(Br)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is JBOONSRGVKVSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid?
3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 363.25 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 10808678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).