methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate

C21H24N2O4 — CID 157024348

IUPACmethyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccc(CO/N=C(\C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-14-6-8-17(9-7-14)16(3)22-27-13-19-11-10-18(12-15(19)2)20(23-26-5)21(24)25-4/h6-12H,13H2,1-5H3/b22-16+,23-20+
InChIKeyKKNZZFJXXLQSKG-VVJAPSPLSA-N
MW368.43 g/mol
LogP3.77
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 157024348) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID157024348
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccc(CO/N=C(\C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-14-6-8-17(9-7-14)16(3)22-27-13-19-11-10-18(12-15(19)2)20(23-26-5)21(24)25-4/h6-12H,13H2,1-5H3/b22-16+,23-20+
InChIKeyKKNZZFJXXLQSKG-VVJAPSPLSA-N
XLogP3.77
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate (CID 157024348) is methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccc(CO/N=C(\C)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is KKNZZFJXXLQSKG-VVJAPSPLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-6-8-17(9-7-14)16(3)22-27-13-19-11-10-18(12-15(19)2)20(23-26-5)21(24)25-4/h6-12H,13H2,1-5H3/b22-16+,23-20+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 368.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[3-methyl-4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 157024348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).