2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid

C21H21NO4 — CID 74323540

IUPAC2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid
SMILESCc1cc(C)c(CC(=NOCC(=O)O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)17(15(3)9-13)11-18(22-25-12-21(23)24)20-10-16-6-4-5-7-19(16)26-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyOFPHQYMDGAGVOH-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.41
Rot. Bonds6

About 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid

2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid (PubChem CID 74323540) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid
PubChem CID74323540
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid
SMILESCc1cc(C)c(CC(=NOCC(=O)O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)17(15(3)9-13)11-18(22-25-12-21(23)24)20-10-16-6-4-5-7-19(16)26-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyOFPHQYMDGAGVOH-UHFFFAOYSA-N
XLogP4.41
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetohydrazide
CID 44567469
(Z)-1-(5-bromo-1-benzofuran-2-yl)-N-phenylmethoxy-2-(2,4,6-trimethylphenyl)ethanimine
CID 95242510
1-benzofuran-2-yl-(3-methylazulen-1-yl)methanone
CID 11055263
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718281
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815189
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535503
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate
CID 142129811
[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
CID 53467236
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
1-(1-benzofuran-2-yl)-2-(3-methylphenoxy)ethanone
CID 43413131

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid (CID 74323540) is 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid is Cc1cc(C)c(CC(=NOCC(=O)O)c2cc3ccccc3o2)c(C)c1.
What is the InChIKey of 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid?
The InChIKey is OFPHQYMDGAGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-14(2)17(15(3)9-13)11-18(22-25-12-21(23)24)20-10-16-6-4-5-7-19(16)26-20/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid?
2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid has a molecular weight of 351.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid is sourced from PubChem (CID 74323540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).