methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate

C21H21NO6 — CID 18391204

IUPACmethyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=N/OC(=O)COCc1ccccc1
InChIInChI=1S/C21H21NO6/c1-25-14-19(21(24)26-2)18-11-7-6-10-17(18)12-22-28-20(23)15-27-13-16-8-4-3-5-9-16/h3-12,14H,13,15H2,1-2H3/b19-14+,22-12+
InChIKeyCDPJETYMIWHURN-WMDKKPGZSA-N
MW383.40 g/mol
LogP2.94
Rot. Bonds9

About methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate (PubChem CID 18391204) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
PubChem CID18391204
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=N/OC(=O)COCc1ccccc1
InChIInChI=1S/C21H21NO6/c1-25-14-19(21(24)26-2)18-11-7-6-10-17(18)12-22-28-20(23)15-27-13-16-8-4-3-5-9-16/h3-12,14H,13,15H2,1-2H3/b19-14+,22-12+
InChIKeyCDPJETYMIWHURN-WMDKKPGZSA-N
XLogP2.94
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-[(4-methylphenyl)methoxy]acetyl]oxyiminomethyl]phenyl] 3-methoxyprop-2-enoate
CID 57031803
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
CID 57099928
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
CID 141295485
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate (CID 18391204) is methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=N/OC(=O)COCc1ccccc1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate?
The InChIKey is CDPJETYMIWHURN-WMDKKPGZSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-14-19(21(24)26-2)18-11-7-6-10-17(18)12-22-28-20(23)15-27-13-16-8-4-3-5-9-16/h3-12,14H,13,15H2,1-2H3/b19-14+,22-12+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 18391204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).