(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid

C17H18O4 — CID 103547877

IUPAC(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
SMILESCc1ccc(Oc2ccc(O[C@@H](C)CC(=O)O)cc2)cc1
InChIInChI=1S/C17H18O4/c1-12-3-5-15(6-4-12)21-16-9-7-14(8-10-16)20-13(2)11-17(18)19/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyOTCAMPLCZNWWLY-ZDUSSCGKSA-N
MW286.33 g/mol
LogP4.03
Rot. Bonds6

About (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid

(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid (PubChem CID 103547877) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
PubChem CID103547877
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
SMILESCc1ccc(Oc2ccc(O[C@@H](C)CC(=O)O)cc2)cc1
InChIInChI=1S/C17H18O4/c1-12-3-5-15(6-4-12)21-16-9-7-14(8-10-16)20-13(2)11-17(18)19/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyOTCAMPLCZNWWLY-ZDUSSCGKSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylphenoxy)butanoic acid
CID 43535961
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
4-(4-methylphenoxy)pentanoic acid
CID 62214144
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
CID 92960697
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
CID 107722370
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid
CID 103547866
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
CID 107714469

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid?
The IUPAC name of (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid (CID 103547877) is (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid.
What is the SMILES notation for (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid?
The canonical SMILES for (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid is Cc1ccc(Oc2ccc(O[C@@H](C)CC(=O)O)cc2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid?
The InChIKey is OTCAMPLCZNWWLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-3-5-15(6-4-12)21-16-9-7-14(8-10-16)20-13(2)11-17(18)19/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid?
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid has a molecular weight of 286.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid is sourced from PubChem (CID 103547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).