[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate

C18H19NO4 — CID 87375791

IUPAC[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate
SMILESCO/N=C(/Oc1ccccc1C)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C18H19NO4/c1-12-9-10-17(22-14(3)20)15(11-12)18(19-21-4)23-16-8-6-5-7-13(16)2/h5-11H,1-4H3/b19-18+
InChIKeyMZVYZITXIRJMAF-VHEBQXMUSA-N
MW313.35 g/mol
LogP3.62
Rot. Bonds4

About [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate

[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate (PubChem CID 87375791) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate
PubChem CID87375791
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate
SMILESCO/N=C(/Oc1ccccc1C)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C18H19NO4/c1-12-9-10-17(22-14(3)20)15(11-12)18(19-21-4)23-16-8-6-5-7-13(16)2/h5-11H,1-4H3/b19-18+
InChIKeyMZVYZITXIRJMAF-VHEBQXMUSA-N
XLogP3.62
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
[2-[(2,5-dimethylphenyl)carbamoyl]phenyl] acetate
CID 3361206
[4-methyl-2-(pyridine-2-carbonyl)phenyl] acetate
CID 102227246
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
CID 2795085
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate
CID 54211670
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate (CID 87375791) is [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate is CO/N=C(/Oc1ccccc1C)c1cc(C)ccc1OC(C)=O.
What is the InChIKey of [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate?
The InChIKey is MZVYZITXIRJMAF-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-9-10-17(22-14(3)20)15(11-12)18(19-21-4)23-16-8-6-5-7-13(16)2/h5-11H,1-4H3/b19-18+.
What are the key properties of [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate?
[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate has a molecular weight of 313.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate is sourced from PubChem (CID 87375791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).