methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

C22H23NO5 — CID 24558109

IUPACmethyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCCC(OC(=O)/C=C/c1ccc(C(=O)OC)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-19(21(25)23-15-17-7-5-4-6-8-17)28-20(24)14-11-16-9-12-18(13-10-16)22(26)27-2/h4-14,19H,3,15H2,1-2H3,(H,23,25)/b14-11+
InChIKeyXRAODKBEZUYLCL-SDNWHVSQSA-N
MW381.43 g/mol
LogP3.12
Rot. Bonds8

About methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (PubChem CID 24558109) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
PubChem CID24558109
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
SMILESCCC(OC(=O)/C=C/c1ccc(C(=O)OC)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-19(21(25)23-15-17-7-5-4-6-8-17)28-20(24)14-11-16-9-12-18(13-10-16)22(26)27-2/h4-14,19H,3,15H2,1-2H3,(H,23,25)/b14-11+
InChIKeyXRAODKBEZUYLCL-SDNWHVSQSA-N
XLogP3.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate (CID 24558109) is methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is CCC(OC(=O)/C=C/c1ccc(C(=O)OC)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is XRAODKBEZUYLCL-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-19(21(25)23-15-17-7-5-4-6-8-17)28-20(24)14-11-16-9-12-18(13-10-16)22(26)27-2/h4-14,19H,3,15H2,1-2H3,(H,23,25)/b14-11+.
What are the key properties of methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 24558109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).