4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid

C13H15BrO4 — CID 65159009

IUPAC4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCCC1CCCO1
InChIInChI=1S/C13H15BrO4/c14-9-3-4-11(13(15)16)12(8-9)18-7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7H2,(H,15,16)
InChIKeyFHIJFLQOTJJJBD-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.10
Rot. Bonds5

About 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid

4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid (PubChem CID 65159009) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
PubChem CID65159009
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCCC1CCCO1
InChIInChI=1S/C13H15BrO4/c14-9-3-4-11(13(15)16)12(8-9)18-7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7H2,(H,15,16)
InChIKeyFHIJFLQOTJJJBD-UHFFFAOYSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 115382047
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid (CID 65159009) is 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid is O=C(O)c1ccc(Br)cc1OCCC1CCCO1.
What is the InChIKey of 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The InChIKey is FHIJFLQOTJJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c14-9-3-4-11(13(15)16)12(8-9)18-7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7H2,(H,15,16).
What are the key properties of 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 65159009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).