methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate

C18H17NO4 — CID 11066897

IUPACmethyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1O/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C18H17NO4/c1-12-7-6-8-14(11-12)13(2)19-23-16-10-5-4-9-15(16)17(20)18(21)22-3/h4-11H,1-3H3/b19-13+
InChIKeyWPFRRHVQNKZAEN-CPNJWEJPSA-N
MW311.34 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate

methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate (PubChem CID 11066897) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate
PubChem CID11066897
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1O/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C18H17NO4/c1-12-7-6-8-14(11-12)13(2)19-23-16-10-5-4-9-15(16)17(20)18(21)22-3/h4-11H,1-3H3/b19-13+
InChIKeyWPFRRHVQNKZAEN-CPNJWEJPSA-N
XLogP3.15
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-hydroxyphenyl)ethylideneamino]-3-methylbenzamide
CID 715799
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667648
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
phenyl-[2-(propan-2-ylideneamino)oxyphenyl]methanone
CID 13127036
(2,3-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 105079255
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 57384101
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate (CID 11066897) is methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate is COC(=O)C(=O)c1ccccc1O/N=C(\C)c1cccc(C)c1.
What is the InChIKey of methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate?
The InChIKey is WPFRRHVQNKZAEN-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-7-6-8-14(11-12)13(2)19-23-16-10-5-4-9-15(16)17(20)18(21)22-3/h4-11H,1-3H3/b19-13+.
What are the key properties of methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate?
methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate has a molecular weight of 311.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate is sourced from PubChem (CID 11066897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).