3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid

C19H21BrO3 — CID 133245408

IUPAC3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H21BrO3/c1-19(2,3)15-9-4-5-10-16(15)23-17(18(21)22)12-13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyCJWGZILZLIGLOO-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.82
Rot. Bonds5

About 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid

3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid (PubChem CID 133245408) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
PubChem CID133245408
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H21BrO3/c1-19(2,3)15-9-4-5-10-16(15)23-17(18(21)22)12-13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyCJWGZILZLIGLOO-UHFFFAOYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253
2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
CID 100548911
(2R)-2-(2-tert-butylphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100550726
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
2-(2-methoxyphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245690
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133245431

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid (CID 133245408) is 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid is CC(C)(C)c1ccccc1OC(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid?
The InChIKey is CJWGZILZLIGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-19(2,3)15-9-4-5-10-16(15)23-17(18(21)22)12-13-7-6-8-14(20)11-13/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid?
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid has a molecular weight of 377.28 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid is sourced from PubChem (CID 133245408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).