[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

C20H18FNO4 — CID 7767053

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO4/c1-13(23)16-4-3-5-18(12-16)22-20(25)14(2)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,1-2H3,(H,22,25)/b11-8+/t14-/m0/s1
InChIKeyLFPDFVQMLHKXHM-ZHZWZMEUSA-N
MW355.37 g/mol
LogP3.61
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767053) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7767053
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO4/c1-13(23)16-4-3-5-18(12-16)22-20(25)14(2)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,1-2H3,(H,22,25)/b11-8+/t14-/m0/s1
InChIKeyLFPDFVQMLHKXHM-ZHZWZMEUSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.61
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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[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
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 98387643
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767053) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is LFPDFVQMLHKXHM-ZHZWZMEUSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-13(23)16-4-3-5-18(12-16)22-20(25)14(2)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,1-2H3,(H,22,25)/b11-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).