2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate

C15H20Cl2O4 — CID 76970477

IUPAC2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESCCCCOCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-/m0/s1
InChIKeyNCMJQZVNCFTQPG-NSHDSACASA-N
MW335.23 g/mol
LogP4.12
Rot. Bonds9

About 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate

2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 76970477) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID76970477
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESCCCCOCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-/m0/s1
InChIKeyNCMJQZVNCFTQPG-NSHDSACASA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
N,N-dibutyl-2-(2,4-dichlorophenoxy)propanamide
CID 4155805
2-butoxyethyl 2-[(3,5-dichloro-6-methyl-2-pyridinyl)oxy]propanoate
CID 70624483
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2,3-dihydroxypropyl 2-(2,4-dichlorophenoxy)propanoate
CID 90904922
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
CID 4098989
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862378
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 76970477) is 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate is CCCCOCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is NCMJQZVNCFTQPG-NSHDSACASA-N. The full InChI is InChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate?
2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 335.23 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 76970477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).