methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C23H25N3O5 — CID 162729367

IUPACmethyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=O)c1ccccc1
InChIInChI=1S/C23H25N3O5/c1-15-9-8-12-18(22(26-30-4)23(28)29-3)19(15)14-31-25-16(2)20(24)13-21(27)17-10-6-5-7-11-17/h5-13H,14,24H2,1-4H3/b20-13-,25-16+,26-22+
InChIKeyHYGRIXHIDBLPMN-FBGKUFQUSA-N
MW423.47 g/mol
LogP3.14
Rot. Bonds9

About methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 162729367) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID162729367
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=O)c1ccccc1
InChIInChI=1S/C23H25N3O5/c1-15-9-8-12-18(22(26-30-4)23(28)29-3)19(15)14-31-25-16(2)20(24)13-21(27)17-10-6-5-7-11-17/h5-13H,14,24H2,1-4H3/b20-13-,25-16+,26-22+
InChIKeyHYGRIXHIDBLPMN-FBGKUFQUSA-N
XLogP3.14
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729233
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729370
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
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-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 162729367) is methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=O)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is HYGRIXHIDBLPMN-FBGKUFQUSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-9-8-12-18(22(26-30-4)23(28)29-3)19(15)14-31-25-16(2)20(24)13-21(27)17-10-6-5-7-11-17/h5-13H,14,24H2,1-4H3/b20-13-,25-16+,26-22+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 423.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162729367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).