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

C21H25NO6 — CID 176657362

IUPACpentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCCCCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C21H25NO6/c1-3-4-5-11-27-21(26)16-8-6-7-15(12-16)13-28-22-14(2)17-9-10-18(23)20(25)19(17)24/h6-10,12,23-25H,3-5,11,13H2,1-2H3/b22-14+
InChIKeyVHKKXNKXUPRKCR-HYARGMPZSA-N
MW387.43 g/mol
LogP4.09
Rot. Bonds9

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

pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate (PubChem CID 176657362) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namepentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
PubChem CID176657362
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namepentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCCCCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C21H25NO6/c1-3-4-5-11-27-21(26)16-8-6-7-15(12-16)13-28-22-14(2)17-9-10-18(23)20(25)19(17)24/h6-10,12,23-25H,3-5,11,13H2,1-2H3/b22-14+
InChIKeyVHKKXNKXUPRKCR-HYARGMPZSA-N
XLogP4.09
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 176657369
ethyl 3-[[(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethylideneamino]oxymethyl]benzoate
CID 176657370
hexyl 3-(aminomethyl)benzoate
CID 61302496
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
decyl 3,4-dihydroxybenzoate
CID 10063047
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722

Frequently Asked Questions

What is the IUPAC name of pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The IUPAC name of pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate (CID 176657362) is pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate is CCCCCOC(=O)c1cccc(CO/N=C(\C)c2ccc(O)c(O)c2O)c1.
What is the InChIKey of pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
The InChIKey is VHKKXNKXUPRKCR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25NO6/c1-3-4-5-11-27-21(26)16-8-6-7-15(12-16)13-28-22-14(2)17-9-10-18(23)20(25)19(17)24/h6-10,12,23-25H,3-5,11,13H2,1-2H3/b22-14+.
What are the key properties of pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate?
pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate has a molecular weight of 387.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 176657362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).