2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid

C24H22N2O5 — CID 6899248

IUPAC2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O5/c1-30-20-13-11-19(12-14-20)16-26(22-10-6-5-9-21(22)24(28)29)23(27)17-31-25-15-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,28,29)/b25-15+
InChIKeySUNXEBKXEOTJQU-MFKUBSTISA-N
MW418.45 g/mol
LogP3.98
Rot. Bonds9

About 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid

2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid (PubChem CID 6899248) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid
PubChem CID6899248
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O5/c1-30-20-13-11-19(12-14-20)16-26(22-10-6-5-9-21(22)24(28)29)23(27)17-31-25-15-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,28,29)/b25-15+
InChIKeySUNXEBKXEOTJQU-MFKUBSTISA-N
XLogP3.98
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]benzoic acid
CID 2310232
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
CID 1034525
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
2-[benzyl(methylsulfonyl)amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878820
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
2-[(E)-benzylideneamino]oxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 24606299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid (CID 6899248) is 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid is COc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is SUNXEBKXEOTJQU-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-20-13-11-19(12-14-20)16-26(22-10-6-5-9-21(22)24(28)29)23(27)17-31-25-15-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,28,29)/b25-15+.
What are the key properties of 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid?
2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 6899248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).