3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid

C13H14Br2O4 — CID 107738643

IUPAC3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
SMILESO=C(O)c1cc(Br)c(OCC2(O)CCCC2)c(Br)c1
InChIInChI=1S/C13H14Br2O4/c14-9-5-8(12(16)17)6-10(15)11(9)19-7-13(18)3-1-2-4-13/h5-6,18H,1-4,7H2,(H,16,17)
InChIKeyREJGSHDYTHWJES-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.59
Rot. Bonds4

About 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid

3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid (PubChem CID 107738643) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
PubChem CID107738643
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
SMILESO=C(O)c1cc(Br)c(OCC2(O)CCCC2)c(Br)c1
InChIInChI=1S/C13H14Br2O4/c14-9-5-8(12(16)17)6-10(15)11(9)19-7-13(18)3-1-2-4-13/h5-6,18H,1-4,7H2,(H,16,17)
InChIKeyREJGSHDYTHWJES-UHFFFAOYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 79887618
3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid
CID 65208131
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
1-[(4-bromo-2,5-dichlorophenoxy)methyl]cyclohexan-1-ol
CID 107659884
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 107738457
4-bromo-2-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 65213790
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
CID 114209514
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid (CID 107738643) is 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid is O=C(O)c1cc(Br)c(OCC2(O)CCCC2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid?
The InChIKey is REJGSHDYTHWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c14-9-5-8(12(16)17)6-10(15)11(9)19-7-13(18)3-1-2-4-13/h5-6,18H,1-4,7H2,(H,16,17).
What are the key properties of 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid?
3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid is sourced from PubChem (CID 107738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).