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

C21H21NO6 — CID 8637171

IUPACmethyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-14(20(24)22-17-9-11-18(26-2)12-10-17)28-19(23)13-6-15-4-7-16(8-5-15)21(25)27-3/h4-14H,1-3H3,(H,22,24)/b13-6+/t14-/m1/s1
InChIKeyUIAIJAHPXDXXDQ-YGLIYXGISA-N
MW383.40 g/mol
LogP3.07
Rot. Bonds7

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

methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (PubChem CID 8637171) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
PubChem CID8637171
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21NO6/c1-14(20(24)22-17-9-11-18(26-2)12-10-17)28-19(23)13-6-15-4-7-16(8-5-15)21(25)27-3/h4-14H,1-3H3,(H,22,24)/b13-6+/t14-/m1/s1
InChIKeyUIAIJAHPXDXXDQ-YGLIYXGISA-N
XLogP3.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (CID 8637171) is methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is UIAIJAHPXDXXDQ-YGLIYXGISA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(20(24)22-17-9-11-18(26-2)12-10-17)28-19(23)13-6-15-4-7-16(8-5-15)21(25)27-3/h4-14H,1-3H3,(H,22,24)/b13-6+/t14-/m1/s1.
What are the key properties of methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).