2-(2-bromo-4-phenylphenoxy)pentanoic acid

C17H17BrO3 — CID 54792667

IUPAC2-(2-bromo-4-phenylphenoxy)pentanoic acid
SMILESCCCC(Oc1ccc(-c2ccccc2)cc1Br)C(=O)O
InChIInChI=1S/C17H17BrO3/c1-2-6-16(17(19)20)21-15-10-9-13(11-14(15)18)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)
InChIKeySMTLPQMGBIKDQJ-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.75
Rot. Bonds6

About 2-(2-bromo-4-phenylphenoxy)pentanoic acid

2-(2-bromo-4-phenylphenoxy)pentanoic acid (PubChem CID 54792667) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)pentanoic acid
PubChem CID54792667
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-(2-bromo-4-phenylphenoxy)pentanoic acid
SMILESCCCC(Oc1ccc(-c2ccccc2)cc1Br)C(=O)O
InChIInChI=1S/C17H17BrO3/c1-2-6-16(17(19)20)21-15-10-9-13(11-14(15)18)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)
InChIKeySMTLPQMGBIKDQJ-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
(2S)-2-(2-fluorophenoxy)pentanoic acid
CID 40801009
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-[2-(1-hydroxypropyl)phenoxy]pentanoic acid
CID 83041368
2-(2-aminophenoxy)-1-(4-phenylphenyl)pentan-1-one
CID 46307352
2-pyridin-2-yloxypentanoic acid
CID 69474855
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)pentanoic acid?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)pentanoic acid (CID 54792667) is 2-(2-bromo-4-phenylphenoxy)pentanoic acid.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)pentanoic acid?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)pentanoic acid is CCCC(Oc1ccc(-c2ccccc2)cc1Br)C(=O)O.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)pentanoic acid?
The InChIKey is SMTLPQMGBIKDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-2-6-16(17(19)20)21-15-10-9-13(11-14(15)18)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-(2-bromo-4-phenylphenoxy)pentanoic acid?
2-(2-bromo-4-phenylphenoxy)pentanoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylphenoxy)pentanoic acid is sourced from PubChem (CID 54792667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).