copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate

C21H20CuN2O5 — CID 139065782

IUPACcopper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate
SMILESO.O=C([O-])[C@@H](Cc1ccc(O)cc1)/N=C/c1ccccc1[O-].[Cu+2].c1ccncc1
InChIInChI=1S/C16H15NO4.C5H5N.Cu.H2O/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19;1-2-4-6-5-3-1;;/h1-8,10,14,18-19H,9H2,(H,20,21);1-5H;;1H2/q;;+2;/p-2/b17-10+;;;/t14-;;;/m1.../s1
InChIKeyOXHXCZCACSIOSO-URFQPASSSA-L
MW443.95 g/mol
LogP0.50
Rot. Bonds5

About copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate

copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate (PubChem CID 139065782) has the molecular formula C21H20CuN2O5 and a molecular weight of 443.95 g/mol. Its IUPAC name is copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate.

Molecular Properties

Compound Namecopper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate
PubChem CID139065782
Molecular FormulaC21H20CuN2O5
Molecular Weight443.95 g/mol
Exact Mass443.07
IUPAC Namecopper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate
SMILESO.O=C([O-])[C@@H](Cc1ccc(O)cc1)/N=C/c1ccccc1[O-].[Cu+2].c1ccncc1
InChIInChI=1S/C16H15NO4.C5H5N.Cu.H2O/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19;1-2-4-6-5-3-1;;/h1-8,10,14,18-19H,9H2,(H,20,21);1-5H;;1H2/q;;+2;/p-2/b17-10+;;;/t14-;;;/m1.../s1
InChIKeyOXHXCZCACSIOSO-URFQPASSSA-L
XLogP0.50
TPSA140.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nicotine salicylate
CID 20056613
(S)-2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-pyrrol-1-yl-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 11796280
Copper, bis(2-hydroxybenzoato-O(sup 1),O(sup 2))(3-(1-methyl-2-pyrrolidinyl)pyridine-N(sup 1))-
CID 54697497
Zinc, bis(2-hydroxybenzoato)(3-(1-methyl-2-pyrrolidinyl)pyridine)-
CID 54697498
(+/-)-Nicotine-d3 salicylate salt
CID 16219762
Polyaxibetaine
CID 46210882
(Z)-6-[(3S,4S)-4-(2-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 44344856
copper; (2S)-2-[(E)-(2-hydroxyphenyl)methyleneamino]pentanedioic acid; 3-methylisoquinoline
CID 136224461
3-(4-Hydroxyphenyl)-2-(1h-pyrrol-1-yl)propanoic acid
CID 184460
Nicotinyl-l-tyrosine
CID 90702061
Pyridinium 2-hydroxy-2-phenyl acetate
CID 129819357
Aqua(2,3-dimethylpyridine)(N-salicylideneglycinato)copper(II)
CID 139055888

Frequently Asked Questions

What is the IUPAC name of copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate?
The IUPAC name of copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate (CID 139065782) is copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate.
What is the SMILES notation for copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate?
The canonical SMILES for copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate is O.O=C([O-])[C@@H](Cc1ccc(O)cc1)/N=C/c1ccccc1[O-].[Cu+2].c1ccncc1.
What is the InChIKey of copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate?
The InChIKey is OXHXCZCACSIOSO-URFQPASSSA-L. The full InChI is InChI=1S/C16H15NO4.C5H5N.Cu.H2O/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19;1-2-4-6-5-3-1;;/h1-8,10,14,18-19H,9H2,(H,20,21);1-5H;;1H2/q;;+2;/p-2/b17-10+;;;/t14-;;;/m1.../s1.
What are the key properties of copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate?
copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate has a molecular weight of 443.95 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2R)-3-(4-hydroxyphenyl)-2-[(2-oxidophenyl)methylideneamino]propanoate;pyridine;hydrate is sourced from PubChem (CID 139065782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).