[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C22H23NO4 — CID 7229352

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C22H23NO4/c1-4-17-10-12-19(13-11-17)21(25)15(2)27-22(26)20(23-16(3)24)14-18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,23,24)/b20-14-/t15-/m1/s1
InChIKeyFMKPNZUPIAGOEL-KWPCUBQOSA-N
MW365.43 g/mol
LogP3.54
Rot. Bonds7

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229352) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7229352
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C22H23NO4/c1-4-17-10-12-19(13-11-17)21(25)15(2)27-22(26)20(23-16(3)24)14-18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,23,24)/b20-14-/t15-/m1/s1
InChIKeyFMKPNZUPIAGOEL-KWPCUBQOSA-N
XLogP3.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284887
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229356
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554967
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229376
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 132968572
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
CID 55355029

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7229352) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is FMKPNZUPIAGOEL-KWPCUBQOSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-17-10-12-19(13-11-17)21(25)15(2)27-22(26)20(23-16(3)24)14-18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,23,24)/b20-14-/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).