methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate

C21H23NO4 — CID 55593954

IUPACmethyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccccc2OC)cc1
InChIInChI=1S/C21H23NO4/c1-15(18-7-5-6-8-19(18)25-3)22(2)20(23)14-11-16-9-12-17(13-10-16)21(24)26-4/h5-15H,1-4H3/b14-11+
InChIKeyQIFPICIGHSZCFM-SDNWHVSQSA-N
MW353.42 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 55593954) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID55593954
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccccc2OC)cc1
InChIInChI=1S/C21H23NO4/c1-15(18-7-5-6-8-19(18)25-3)22(2)20(23)14-11-16-9-12-17(13-10-16)21(24)26-4/h5-15H,1-4H3/b14-11+
InChIKeyQIFPICIGHSZCFM-SDNWHVSQSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 51267119
(E)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 32629215
(E)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 46591934
(E)-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 61044170
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
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-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
CID 76859244
(E)-3-(4-aminophenyl)-N-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 115343890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate (CID 55593954) is methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is QIFPICIGHSZCFM-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(18-7-5-6-8-19(18)25-3)22(2)20(23)14-11-16-9-12-17(13-10-16)21(24)26-4/h5-15H,1-4H3/b14-11+.
What are the key properties of methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 55593954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).