[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate

C19H20N2O6 — CID 137316481

IUPAC[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(O)ccc(/C=N/NC(=O)c2ccc(O)cc2)c1O
InChIInChI=1S/C19H20N2O6/c1-2-3-4-16(24)27-18-15(23)10-7-13(17(18)25)11-20-21-19(26)12-5-8-14(22)9-6-12/h5-11,22-23,25H,2-4H2,1H3,(H,21,26)/b20-11+
InChIKeyYXVLYUIUUCXCMR-RGVLZGJSSA-N
MW372.38 g/mol
LogP2.66
Rot. Bonds7

About [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate

[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate (PubChem CID 137316481) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate.

Molecular Properties

Compound Name[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate
PubChem CID137316481
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(O)ccc(/C=N/NC(=O)c2ccc(O)cc2)c1O
InChIInChI=1S/C19H20N2O6/c1-2-3-4-16(24)27-18-15(23)10-7-13(17(18)25)11-20-21-19(26)12-5-8-14(22)9-6-12/h5-11,22-23,25H,2-4H2,1H3,(H,21,26)/b20-11+
InChIKeyYXVLYUIUUCXCMR-RGVLZGJSSA-N
XLogP2.66
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Cyano-4-hydroxy-benzoic acid [4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-benzylidene]-hydrazide
CID 10073574
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
2-[(E)-{2-[(3,4-dimethoxyphenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 6906996
4-{(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)hydrazinylidene]methyl}benzoic acid
CID 6883104
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135735439
N'-(3-cyclohexen-1-ylmethylene)-3,4,5-triethoxybenzohydrazide
CID 9656093
1-(2-Hydroxybenzoyl)-2-(2-hydroxy-3-methoxybenzal)hydrazine
CID 438716
N''-(4-(4-isopropylbenzyloxy)-3,5-dimethoxybenzylidene)-4-hydroxybenzohydrazide
CID 44373502
3-Fluoro-4-hydroxy-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373547
2,3-Difluoro-4-hydroxy-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373730

Frequently Asked Questions

What is the IUPAC name of [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate?
The IUPAC name of [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate (CID 137316481) is [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate.
What is the SMILES notation for [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate?
The canonical SMILES for [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate is CCCCC(=O)Oc1c(O)ccc(/C=N/NC(=O)c2ccc(O)cc2)c1O.
What is the InChIKey of [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate?
The InChIKey is YXVLYUIUUCXCMR-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-2-3-4-16(24)27-18-15(23)10-7-13(17(18)25)11-20-21-19(26)12-5-8-14(22)9-6-12/h5-11,22-23,25H,2-4H2,1H3,(H,21,26)/b20-11+.
What are the key properties of [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate?
[2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate has a molecular weight of 372.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dihydroxy-3-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] pentanoate is sourced from PubChem (CID 137316481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).