2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc

C19H15NO5Zn — CID 135484814

IUPAC2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
SMILESC/C(=N\c1ccccc1C(=O)O)c1c(O)ccc2c(C)cc(=O)oc12.[Zn]
InChIInChI=1S/C19H15NO5.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;/h3-9,21H,1-2H3,(H,23,24);/b20-11+;
InChIKeyGHTTUUXAYYHTGM-DOELHFPHSA-N
MW402.72 g/mol
LogP3.64
Rot. Bonds3

About 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc

2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc (PubChem CID 135484814) has the molecular formula C19H15NO5Zn and a molecular weight of 402.72 g/mol. Its IUPAC name is 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc.

Molecular Properties

Compound Name2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
PubChem CID135484814
Molecular FormulaC19H15NO5Zn
Molecular Weight402.72 g/mol
Exact Mass401.02
IUPAC Name2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
SMILESC/C(=N\c1ccccc1C(=O)O)c1c(O)ccc2c(C)cc(=O)oc12.[Zn]
InChIInChI=1S/C19H15NO5.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;/h3-9,21H,1-2H3,(H,23,24);/b20-11+;
InChIKeyGHTTUUXAYYHTGM-DOELHFPHSA-N
XLogP3.64
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
CID 50911873
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydroxide
CID 50910554
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
CID 50897381
4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
CID 71511144
8-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one
CID 6073975
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
7-hydroxy-4-methyl-8-[morpholin-4-yl(phenyl)methyl]chromen-2-one
CID 11450983

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc?
The IUPAC name of 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc (CID 135484814) is 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc.
What is the SMILES notation for 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc?
The canonical SMILES for 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc is C/C(=N\c1ccccc1C(=O)O)c1c(O)ccc2c(C)cc(=O)oc12.[Zn].
What is the InChIKey of 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc?
The InChIKey is GHTTUUXAYYHTGM-DOELHFPHSA-N. The full InChI is InChI=1S/C19H15NO5.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;/h3-9,21H,1-2H3,(H,23,24);/b20-11+;.
What are the key properties of 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc?
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc has a molecular weight of 402.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc is sourced from PubChem (CID 135484814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).