benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate

C20H21NO4 — CID 24858517

IUPACbenzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate
SMILESCOc1ccc(/C=C(C)/C=N/OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-16(12-17-8-10-19(23-2)11-9-17)13-21-25-15-20(22)24-14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b16-12+,21-13+
InChIKeyNOPPVZZEVCELEK-NKDOZWPPSA-N
MW339.39 g/mol
LogP3.84
Rot. Bonds8

About benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate

benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate (PubChem CID 24858517) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate
PubChem CID24858517
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate
SMILESCOc1ccc(/C=C(C)/C=N/OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-16(12-17-8-10-19(23-2)11-9-17)13-21-25-15-20(22)24-14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b16-12+,21-13+
InChIKeyNOPPVZZEVCELEK-NKDOZWPPSA-N
XLogP3.84
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
(2,6-dichlorophenyl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926002
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate
CID 54166245
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925967
[2-(2-acetylanilino)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925856
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate?
The IUPAC name of benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate (CID 24858517) is benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate.
What is the SMILES notation for benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate?
The canonical SMILES for benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate is COc1ccc(/C=C(C)/C=N/OCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate?
The InChIKey is NOPPVZZEVCELEK-NKDOZWPPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-16(12-17-8-10-19(23-2)11-9-17)13-21-25-15-20(22)24-14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b16-12+,21-13+.
What are the key properties of benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate?
benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate has a molecular weight of 339.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-[(E)-3-(4-methoxyphenyl)-2-methylprop-2-enylidene]amino]oxyacetate is sourced from PubChem (CID 24858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).