4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid

C16H15BrO4 — CID 62375476

IUPAC4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
SMILESCC(O)(COc1cc(Br)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15BrO4/c1-16(20,11-5-3-2-4-6-11)10-21-14-9-12(17)7-8-13(14)15(18)19/h2-9,20H,10H2,1H3,(H,18,19)
InChIKeyMHRHXWVOYCPBLQ-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.43
Rot. Bonds5

About 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid

4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid (PubChem CID 62375476) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
PubChem CID62375476
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
SMILESCC(O)(COc1cc(Br)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15BrO4/c1-16(20,11-5-3-2-4-6-11)10-21-14-9-12(17)7-8-13(14)15(18)19/h2-9,20H,10H2,1H3,(H,18,19)
InChIKeyMHRHXWVOYCPBLQ-UHFFFAOYSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62374978
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
4-bromo-2-(6-hydroxyhexoxy)benzoic acid
CID 107702160
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
CID 106954864
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
1-(3-bromo-4-fluorophenoxy)-2-phenylpropan-2-ol
CID 83234065
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
4-bromo-2-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 65213790
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid (CID 62375476) is 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid is CC(O)(COc1cc(Br)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid?
The InChIKey is MHRHXWVOYCPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-16(20,11-5-3-2-4-6-11)10-21-14-9-12(17)7-8-13(14)15(18)19/h2-9,20H,10H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid?
4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid is sourced from PubChem (CID 62375476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).