(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid

C21H25BrO4 — CID 68756458

IUPAC(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid
SMILESCCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1Br
InChIInChI=1S/C21H25BrO4/c1-3-4-10-25-20-12-16(8-9-19(20)22)14-26-18-7-5-6-17(13-18)15(2)11-21(23)24/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyHWJDWUZEIXAFLX-HNNXBMFYSA-N
MW421.33 g/mol
LogP5.79
Rot. Bonds10

About (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid

(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid (PubChem CID 68756458) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid
PubChem CID68756458
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Name(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid
SMILESCCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1Br
InChIInChI=1S/C21H25BrO4/c1-3-4-10-25-20-12-16(8-9-19(20)22)14-26-18-7-5-6-17(13-18)15(2)11-21(23)24/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyHWJDWUZEIXAFLX-HNNXBMFYSA-N
XLogP5.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
CID 158028435
(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
CID 161258805
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid
CID 68732591
CID 69117770
CID 69117770
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
CID 25261789
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid (CID 68756458) is (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid is CCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1Br.
What is the InChIKey of (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid?
The InChIKey is HWJDWUZEIXAFLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25BrO4/c1-3-4-10-25-20-12-16(8-9-19(20)22)14-26-18-7-5-6-17(13-18)15(2)11-21(23)24/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid?
(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid has a molecular weight of 421.33 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 68756458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).