3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid

C17H17BrO3 — CID 20986266

IUPAC3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1cc(Br)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-11(2)15-9-14(18)6-7-16(15)21-10-12-4-3-5-13(8-12)17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyLCNDZMDFOMFIJG-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.85
Rot. Bonds5

About 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid

3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid (PubChem CID 20986266) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
PubChem CID20986266
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1cc(Br)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-11(2)15-9-14(18)6-7-16(15)21-10-12-4-3-5-13(8-12)17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyLCNDZMDFOMFIJG-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-propan-2-ylphenoxy)methyl]phenol
CID 113302917
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189087
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 115402080
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid (CID 20986266) is 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid is CC(C)c1cc(Br)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid?
The InChIKey is LCNDZMDFOMFIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11(2)15-9-14(18)6-7-16(15)21-10-12-4-3-5-13(8-12)17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid?
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 20986266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).