methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate

C21H23NO4 — CID 173287399

IUPACmethyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
SMILESCC=C(Oc1cc(CC=NOCc2ccccc2)ccc1C)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-4-19(21(23)24-3)26-20-14-17(11-10-16(20)2)12-13-22-25-15-18-8-6-5-7-9-18/h4-11,13-14H,12,15H2,1-3H3
InChIKeyADBSYXLTXAFOQY-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.20
Rot. Bonds8

About methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate

methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate (PubChem CID 173287399) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
PubChem CID173287399
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
SMILESCC=C(Oc1cc(CC=NOCc2ccccc2)ccc1C)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-4-19(21(23)24-3)26-20-14-17(11-10-16(20)2)12-13-22-25-15-18-8-6-5-7-9-18/h4-11,13-14H,12,15H2,1-3H3
InChIKeyADBSYXLTXAFOQY-UHFFFAOYSA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-(2-methylphenoxy)but-2-enoate
CID 57165556
methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate
CID 173289497
(4E)-4-phenylmethoxyiminobutan-2-one
CID 58674288
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378443
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
methyl (Z)-4-hydroxy-2-[5-[(4-isocyanophenoxy)methyl]-2-methylphenoxy]but-2-enoate
CID 177296719
benzyl 2-ethoxybut-2-eneperoxoate
CID 170172905
(2E)-2-phenylmethoxyiminoacetyl chloride
CID 135240017
methyl 2-[5-[N-[[dimethyl(phenyl)silyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]-3-methoxyprop-2-enoate
CID 139843008
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate?
The IUPAC name of methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate (CID 173287399) is methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate.
What is the SMILES notation for methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate?
The canonical SMILES for methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate is CC=C(Oc1cc(CC=NOCc2ccccc2)ccc1C)C(=O)OC.
What is the InChIKey of methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate?
The InChIKey is ADBSYXLTXAFOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-19(21(23)24-3)26-20-14-17(11-10-16(20)2)12-13-22-25-15-18-8-6-5-7-9-18/h4-11,13-14H,12,15H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate?
methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 173287399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).