3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid

C13H14Br2O4 — CID 107738433

IUPAC3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cc(Br)c(OCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H14Br2O4/c14-10-6-8(13(16)17)7-11(15)12(10)19-5-3-9-2-1-4-18-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyHPAPFUWYQLVLNK-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.86
Rot. Bonds5

About 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid

3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid (PubChem CID 107738433) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
PubChem CID107738433
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cc(Br)c(OCCC2CCCO2)c(Br)c1
InChIInChI=1S/C13H14Br2O4/c14-10-6-8(13(16)17)7-11(15)12(10)19-5-3-9-2-1-4-18-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyHPAPFUWYQLVLNK-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107739218
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162551
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
3,5-dichloro-4-[2-(oxolan-2-yl)ethoxy]aniline
CID 65159099
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid (CID 107738433) is 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid is O=C(O)c1cc(Br)c(OCCC2CCCO2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The InChIKey is HPAPFUWYQLVLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c14-10-6-8(13(16)17)7-11(15)12(10)19-5-3-9-2-1-4-18-9/h6-7,9H,1-5H2,(H,16,17).
What are the key properties of 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid?
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 107738433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).