2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate

C18H19Cl2NO5 — CID 7716442

IUPAC2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCOCCOC(=O)[C@H](C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H19Cl2NO5/c1-3-23-10-11-24-18(22)12(2)25-13-4-6-14(7-5-13)26-17-15(19)8-9-16(20)21-17/h4-9,12H,3,10-11H2,1-2H3/t12-/m0/s1
InChIKeyPCKCITKNINPHLL-LBPRGKRZSA-N
MW400.26 g/mol
LogP4.53
Rot. Bonds9

About 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate

2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 7716442) has the molecular formula C18H19Cl2NO5 and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID7716442
Molecular FormulaC18H19Cl2NO5
Molecular Weight400.26 g/mol
Exact Mass399.06
IUPAC Name2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCCOCCOC(=O)[C@H](C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H19Cl2NO5/c1-3-23-10-11-24-18(22)12(2)25-13-4-6-14(7-5-13)26-17-15(19)8-9-16(20)21-17/h4-9,12H,3,10-11H2,1-2H3/t12-/m0/s1
InChIKeyPCKCITKNINPHLL-LBPRGKRZSA-N
XLogP4.53
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate (CID 7716442) is 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate is CCOCCOC(=O)[C@H](C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is PCKCITKNINPHLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19Cl2NO5/c1-3-23-10-11-24-18(22)12(2)25-13-4-6-14(7-5-13)26-17-15(19)8-9-16(20)21-17/h4-9,12H,3,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 400.26 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 7716442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).