ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate

C20H22O5 — CID 176886544

IUPACethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Oc2ccc(C=O)cc2)cc1)OCC
InChIInChI=1S/C20H22O5/c1-3-23-19(20(22)24-4-2)13-15-5-9-17(10-6-15)25-18-11-7-16(14-21)8-12-18/h5-12,14,19H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeyIIHBUWQBPSLUDG-IBGZPJMESA-N
MW342.39 g/mol
LogP3.80
Rot. Bonds9

About ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate (PubChem CID 176886544) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
PubChem CID176886544
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Oc2ccc(C=O)cc2)cc1)OCC
InChIInChI=1S/C20H22O5/c1-3-23-19(20(22)24-4-2)13-15-5-9-17(10-6-15)25-18-11-7-16(14-21)8-12-18/h5-12,14,19H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeyIIHBUWQBPSLUDG-IBGZPJMESA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
4-(4-butylphenoxy)benzaldehyde
CID 10824839
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate
CID 89234890

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate (CID 176886544) is ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Oc2ccc(C=O)cc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate?
The InChIKey is IIHBUWQBPSLUDG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22O5/c1-3-23-19(20(22)24-4-2)13-15-5-9-17(10-6-15)25-18-11-7-16(14-21)8-12-18/h5-12,14,19H,3-4,13H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate has a molecular weight of 342.39 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate is sourced from PubChem (CID 176886544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).