ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate

C19H21NO5 — CID 176657370

IUPACethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C19H21NO5/c1-3-24-19(23)16-6-4-5-14(9-16)12-25-20-13(2)15-7-8-18(22)17(10-15)11-21/h4-10,21-22H,3,11-12H2,1-2H3/b20-13+
InChIKeyUXKORFGLVJPSSN-DEDYPNTBSA-N
MW343.38 g/mol
LogP3.00
Rot. Bonds7

About ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate

ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate (PubChem CID 176657370) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
PubChem CID176657370
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nameethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C19H21NO5/c1-3-24-19(23)16-6-4-5-14(9-16)12-25-20-13(2)15-7-8-18(22)17(10-15)11-21/h4-10,21-22H,3,11-12H2,1-2H3/b20-13+
InChIKeyUXKORFGLVJPSSN-DEDYPNTBSA-N
XLogP3.00
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 176657362
ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 176657369
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl N-[5-[N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755359
methyl N-[5-[(E)-N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 58308785
[4-hydroxy-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 71390287
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The IUPAC name of ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate (CID 176657370) is ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate is CCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
The InChIKey is UXKORFGLVJPSSN-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-24-19(23)16-6-4-5-14(9-16)12-25-20-13(2)15-7-8-18(22)17(10-15)11-21/h4-10,21-22H,3,11-12H2,1-2H3/b20-13+.
What are the key properties of ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate?
ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate has a molecular weight of 343.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 176657370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).