2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid

C14H19BrO6 — CID 106990875

IUPAC2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
SMILESCOCC(C)OCC(O)COc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrO6/c1-9(6-19-2)20-7-10(16)8-21-11-3-4-13(15)12(5-11)14(17)18/h3-5,9-10,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyYLXJHYMWVLFORS-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.94
Rot. Bonds9

About 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid

2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid (PubChem CID 106990875) has the molecular formula C14H19BrO6 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
PubChem CID106990875
Molecular FormulaC14H19BrO6
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Name2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
SMILESCOCC(C)OCC(O)COc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrO6/c1-9(6-19-2)20-7-10(16)8-21-11-3-4-13(15)12(5-11)14(17)18/h3-5,9-10,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyYLXJHYMWVLFORS-UHFFFAOYSA-N
XLogP1.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]pyridine-2-carboxylic acid
CID 106988306
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988605
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
1-methoxy-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 107508429
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
CID 114494091
4-fluoro-2-(2-hydroxy-3-propan-2-yloxypropoxy)benzoic acid
CID 107014327
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]-4-methoxybenzaldehyde
CID 106990816
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid?
The IUPAC name of 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid (CID 106990875) is 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid is COCC(C)OCC(O)COc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid?
The InChIKey is YLXJHYMWVLFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO6/c1-9(6-19-2)20-7-10(16)8-21-11-3-4-13(15)12(5-11)14(17)18/h3-5,9-10,16H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid?
2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid has a molecular weight of 363.20 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid is sourced from PubChem (CID 106990875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).