ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate

C18H19NO6 — CID 176657369

IUPACethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(CO/N=C(\C)c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C18H19NO6/c1-3-24-18(23)13-6-4-12(5-7-13)10-25-19-11(2)14-8-9-15(20)17(22)16(14)21/h4-9,20-22H,3,10H2,1-2H3/b19-11+
InChIKeyDDNROQQAPKMDJY-YBFXNURJSA-N
MW345.35 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate

ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate (PubChem CID 176657369) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
PubChem CID176657369
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(CO/N=C(\C)c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C18H19NO6/c1-3-24-18(23)13-6-4-12(5-7-13)10-25-19-11(2)14-8-9-15(20)17(22)16(14)21/h4-9,20-22H,3,10H2,1-2H3/b19-11+
InChIKeyDDNROQQAPKMDJY-YBFXNURJSA-N
XLogP2.92
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
CID 176657370
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
CID 170907840
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate (CID 176657369) is ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate is CCOC(=O)c1ccc(CO/N=C(\C)c2ccc(O)c(O)c2O)cc1.
What is the InChIKey of ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The InChIKey is DDNROQQAPKMDJY-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-24-18(23)13-6-4-12(5-7-13)10-25-19-11(2)14-8-9-15(20)17(22)16(14)21/h4-9,20-22H,3,10H2,1-2H3/b19-11+.
What are the key properties of ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate has a molecular weight of 345.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 176657369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).