methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

C17H21NO6 — CID 8637121

IUPACmethyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H21NO6/c1-12(16(20)18-10-11-22-2)24-15(19)9-6-13-4-7-14(8-5-13)17(21)23-3/h4-9,12H,10-11H2,1-3H3,(H,18,20)/b9-6+/t12-/m0/s1
InChIKeyFFWQGXPZPCXPFY-LZGFCCKTSA-N
MW335.36 g/mol
LogP1.18
Rot. Bonds8

About methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (PubChem CID 8637121) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
PubChem CID8637121
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H21NO6/c1-12(16(20)18-10-11-22-2)24-15(19)9-6-13-4-7-14(8-5-13)17(21)23-3/h4-9,12H,10-11H2,1-3H3,(H,18,20)/b9-6+/t12-/m0/s1
InChIKeyFFWQGXPZPCXPFY-LZGFCCKTSA-N
XLogP1.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955586
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637701
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 24558109
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (CID 8637121) is methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is COCCNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is FFWQGXPZPCXPFY-LZGFCCKTSA-N. The full InChI is InChI=1S/C17H21NO6/c1-12(16(20)18-10-11-22-2)24-15(19)9-6-13-4-7-14(8-5-13)17(21)23-3/h4-9,12H,10-11H2,1-3H3,(H,18,20)/b9-6+/t12-/m0/s1.
What are the key properties of methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 335.36 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8637121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).