3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc

C18H16N2O6Zn — CID 140655476

IUPAC3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc
SMILESO=COc1ccc(O)c(/C=N/CC/N=C/c2cc(C(=O)O)ccc2O)c1.[Zn]
InChIInChI=1S/C18H16N2O6.Zn/c21-11-26-15-2-4-17(23)14(8-15)10-20-6-5-19-9-13-7-12(18(24)25)1-3-16(13)22;/h1-4,7-11,22-23H,5-6H2,(H,24,25);/b19-9+,20-10+;
InChIKeyWECRVDDYBCKXLW-HCURTGQUSA-N
MW421.72 g/mol
LogP1.87
Rot. Bonds8

About 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc

3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc (PubChem CID 140655476) has the molecular formula C18H16N2O6Zn and a molecular weight of 421.72 g/mol. Its IUPAC name is 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc.

Molecular Properties

Compound Name3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc
PubChem CID140655476
Molecular FormulaC18H16N2O6Zn
Molecular Weight421.72 g/mol
Exact Mass420.03
IUPAC Name3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc
SMILESO=COc1ccc(O)c(/C=N/CC/N=C/c2cc(C(=O)O)ccc2O)c1.[Zn]
InChIInChI=1S/C18H16N2O6.Zn/c21-11-26-15-2-4-17(23)14(8-15)10-20-6-5-19-9-13-7-12(18(24)25)1-3-16(13)22;/h1-4,7-11,22-23H,5-6H2,(H,24,25);/b19-9+,20-10+;
InChIKeyWECRVDDYBCKXLW-HCURTGQUSA-N
XLogP1.87
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]ethyliminomethyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 142265879
prop-2-enyl 4-hydroxy-3-[2-[(2-hydroxy-5-prop-2-enoxycarbonylphenyl)methylideneamino]ethyliminomethyl]benzoate
CID 136778163
5-[(6-formyloxy-2-hydroxynaphthalen-1-yl)methyl]-6-hydroxynaphthalene-2-carboxylic acid
CID 166589858
methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
CID 172566365
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
7-formyloxy-9-oxofluorene-2-carboxylic acid
CID 58307545
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660
2-[[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]-4-methoxyphenol
CID 137231962
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
4-[(E)-[(E)-(4-carboxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-3-hydroxybenzoic acid
CID 149356040
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135817975

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc?
The IUPAC name of 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc (CID 140655476) is 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc.
What is the SMILES notation for 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc?
The canonical SMILES for 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc is O=COc1ccc(O)c(/C=N/CC/N=C/c2cc(C(=O)O)ccc2O)c1.[Zn].
What is the InChIKey of 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc?
The InChIKey is WECRVDDYBCKXLW-HCURTGQUSA-N. The full InChI is InChI=1S/C18H16N2O6.Zn/c21-11-26-15-2-4-17(23)14(8-15)10-20-6-5-19-9-13-7-12(18(24)25)1-3-16(13)22;/h1-4,7-11,22-23H,5-6H2,(H,24,25);/b19-9+,20-10+;.
What are the key properties of 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc?
3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc has a molecular weight of 421.72 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-formyloxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzoic acid;zinc is sourced from PubChem (CID 140655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).