(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate

C20H18N2O6 — CID 136655429

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate
SMILESO=C(CCc1ccc(O)c(/C=N/c2ccccc2O)c1)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O6/c23-16-7-5-13(6-10-20(27)28-22-18(25)8-9-19(22)26)11-14(16)12-21-15-3-1-2-4-17(15)24/h1-5,7-9,11-12,23-26H,6,10H2/b21-12+
InChIKeyLOWYSPSQGAZJGQ-CIAFOILYSA-N
MW382.37 g/mol
LogP2.65
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate (PubChem CID 136655429) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate
PubChem CID136655429
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate
SMILESO=C(CCc1ccc(O)c(/C=N/c2ccccc2O)c1)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O6/c23-16-7-5-13(6-10-20(27)28-22-18(25)8-9-19(22)26)11-14(16)12-21-15-3-1-2-4-17(15)24/h1-5,7-9,11-12,23-26H,6,10H2/b21-12+
InChIKeyLOWYSPSQGAZJGQ-CIAFOILYSA-N
XLogP2.65
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]propanoic acid
CID 136854539
cobalt(2+);2-[[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(3-methylbutyl)phenol;diacetate
CID 159772356
copper 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534570
zinc 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534569
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
CID 136845916
4-(diethylamino)-2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 136672057
4-[[4-hydroxy-3-(phenyliminomethyl)phenyl]methyl]-2-(phenyliminomethyl)phenol
CID 135588522
4-methyl-2-[(2-methylphenyl)iminomethyl]phenol
CID 136675822
3-[[2-[(5-cyano-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzonitrile
CID 137086335
2-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-5-methylphenol
CID 4010995
cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate
CID 158777509

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate (CID 136655429) is (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate is O=C(CCc1ccc(O)c(/C=N/c2ccccc2O)c1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate?
The InChIKey is LOWYSPSQGAZJGQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-16-7-5-13(6-10-20(27)28-22-18(25)8-9-19(22)26)11-14(16)12-21-15-3-1-2-4-17(15)24/h1-5,7-9,11-12,23-26H,6,10H2/b21-12+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate has a molecular weight of 382.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[4-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]propanoate is sourced from PubChem (CID 136655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).