(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid

C12H15ClO3 — CID 103547866

IUPAC(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid
SMILESCCc1cc(O[C@@H](C)CC(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-9-7-10(4-5-11(9)13)16-8(2)6-12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyVZKBDRWQYGHWFJ-QMMMGPOBSA-N
MW242.70 g/mol
LogP3.14
Rot. Bonds5

About (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid

(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid (PubChem CID 103547866) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid
PubChem CID103547866
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid
SMILESCCc1cc(O[C@@H](C)CC(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-9-7-10(4-5-11(9)13)16-8(2)6-12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyVZKBDRWQYGHWFJ-QMMMGPOBSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55076773
3-(4-ethylphenoxy)butanoic acid
CID 43535961
2-(4-chloro-3-ethylphenoxy)-N-propylpropan-1-amine
CID 62485185
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
2-(4-chloro-3-ethylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62597357
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid?
The IUPAC name of (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid (CID 103547866) is (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid.
What is the SMILES notation for (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid?
The canonical SMILES for (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid is CCc1cc(O[C@@H](C)CC(=O)O)ccc1Cl.
What is the InChIKey of (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid?
The InChIKey is VZKBDRWQYGHWFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-9-7-10(4-5-11(9)13)16-8(2)6-12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid?
(3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-ethylphenoxy)butanoic acid is sourced from PubChem (CID 103547866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).