(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid

C13H17BrO4 — CID 114207347

IUPAC(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid
SMILESCCOc1ccc([C@H](O)CCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrO4/c1-2-18-9-6-7-10(11(14)8-9)12(15)4-3-5-13(16)17/h6-8,12,15H,2-5H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyCTWCDOZMBWKREH-GFCCVEGCSA-N
MW317.18 g/mol
LogP3.14
Rot. Bonds7

About (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid

(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid (PubChem CID 114207347) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid.

Molecular Properties

Compound Name(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid
PubChem CID114207347
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid
SMILESCCOc1ccc([C@H](O)CCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrO4/c1-2-18-9-6-7-10(11(14)8-9)12(15)4-3-5-13(16)17/h6-8,12,15H,2-5H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyCTWCDOZMBWKREH-GFCCVEGCSA-N
XLogP3.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-ethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 114212844
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822
1-(2-bromo-4-methoxyphenyl)octan-1-ol
CID 55199625
1-(2-bromo-4-methoxyphenyl)heptan-1-ol
CID 114753404
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
4-(2-fluoro-4-methoxyphenyl)-4-hydroxybutanoic acid
CID 43561615
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
6-(3,4-diethoxyphenyl)-6-hydroxyhexanoic acid
CID 43447097
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid?
The IUPAC name of (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid (CID 114207347) is (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid.
What is the SMILES notation for (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid?
The canonical SMILES for (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid is CCOc1ccc([C@H](O)CCCC(=O)O)c(Br)c1.
What is the InChIKey of (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid?
The InChIKey is CTWCDOZMBWKREH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-2-18-9-6-7-10(11(14)8-9)12(15)4-3-5-13(16)17/h6-8,12,15H,2-5H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid?
(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid is sourced from PubChem (CID 114207347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).