ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate

C19H20FNO4 — CID 11530312

IUPACethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO/N=C/c1ccccc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4/c1-2-24-19(23)17(18(22)15-8-10-16(20)11-9-15)13-25-21-12-14-6-4-3-5-7-14/h3-12,17-18,22H,2,13H2,1H3/b21-12+
InChIKeySUTDAEXKQRYIGP-CIAFOILYSA-N
MW345.37 g/mol
LogP3.09
Rot. Bonds8

About ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate

ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate (PubChem CID 11530312) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
PubChem CID11530312
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO/N=C/c1ccccc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4/c1-2-24-19(23)17(18(22)15-8-10-16(20)11-9-15)13-25-21-12-14-6-4-3-5-7-14/h3-12,17-18,22H,2,13H2,1H3/b21-12+
InChIKeySUTDAEXKQRYIGP-CIAFOILYSA-N
XLogP3.09
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
CID 172985909
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
1-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-amine
CID 58684150
3-[(E)-benzylideneamino]oxy-2-fluoropropan-1-amine
CID 88596184
3-(benzylideneamino)oxy-2-fluoropropan-1-amine
CID 54426096
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate (CID 11530312) is ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate is CCOC(=O)C(CO/N=C/c1ccccc1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is SUTDAEXKQRYIGP-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-2-24-19(23)17(18(22)15-8-10-16(20)11-9-15)13-25-21-12-14-6-4-3-5-7-14/h3-12,17-18,22H,2,13H2,1H3/b21-12+.
What are the key properties of ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate?
ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 345.37 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 11530312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).