methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate

C25H23NO5 — CID 86292404

IUPACmethyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C(\C)c2ccc(OCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-18(26-31-16-19-8-10-22(11-9-19)25(28)29-2)20-12-14-23(15-13-20)30-17-24(27)21-6-4-3-5-7-21/h3-15H,16-17H2,1-2H3/b26-18+
InChIKeyKQDINAUSRSTOHU-NLRVBDNBSA-N
MW417.46 g/mol
LogP4.68
Rot. Bonds9

About methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate

methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate (PubChem CID 86292404) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate
PubChem CID86292404
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namemethyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C(\C)c2ccc(OCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-18(26-31-16-19-8-10-22(11-9-19)25(28)29-2)20-12-14-23(15-13-20)30-17-24(27)21-6-4-3-5-7-21/h3-15H,16-17H2,1-2H3/b26-18+
InChIKeyKQDINAUSRSTOHU-NLRVBDNBSA-N
XLogP4.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.68
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

1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone
CID 123585211
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
CID 123801738
CID 123801738
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
1-[4-(methoxymethyl)phenyl]-2-[4-(methylamino)phenoxy]ethanone
CID 20677050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate (CID 86292404) is methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C(\C)c2ccc(OCC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate?
The InChIKey is KQDINAUSRSTOHU-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H23NO5/c1-18(26-31-16-19-8-10-22(11-9-19)25(28)29-2)20-12-14-23(15-13-20)30-17-24(27)21-6-4-3-5-7-21/h3-15H,16-17H2,1-2H3/b26-18+.
What are the key properties of methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate?
methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 86292404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).