(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid

C16H15ClO4 — CID 73347301

IUPAC(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
SMILESO=C(O)[C@H](CCOc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4/c17-12-6-8-14(9-7-12)21-15(16(18)19)10-11-20-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1
InChIKeyHRLPOMSPHMGSAX-HNNXBMFYSA-N
MW306.75 g/mol
LogP3.64
Rot. Bonds7

About (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid

(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid (PubChem CID 73347301) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
PubChem CID73347301
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
SMILESO=C(O)[C@H](CCOc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4/c17-12-6-8-14(9-7-12)21-15(16(18)19)10-11-20-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1
InChIKeyHRLPOMSPHMGSAX-HNNXBMFYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
1-(4-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798401
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
2-(4-chlorophenoxy)-3-(2-fluorophenyl)propanoic acid
CID 57395675
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
2-(4-chlorophenoxy)-N-[4-(2-phenoxyethoxy)phenyl]propanamide
CID 4958215
(2R)-2-phenoxyhexanoic acid
CID 71401043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid (CID 73347301) is (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid is O=C(O)[C@H](CCOc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid?
The InChIKey is HRLPOMSPHMGSAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClO4/c17-12-6-8-14(9-7-12)21-15(16(18)19)10-11-20-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid?
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid is sourced from PubChem (CID 73347301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).