[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C20H19FN2O4 — CID 42601214

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O4/c1-13(19(25)23-17-11-7-6-10-16(17)21)27-20(26)18(22-14(2)24)12-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-12-
InChIKeyPVNSCGSVISOTTF-PDGQHHTCSA-N
MW370.38 g/mol
LogP2.87
Rot. Bonds6

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 42601214) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID42601214
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O4/c1-13(19(25)23-17-11-7-6-10-16(17)21)27-20(26)18(22-14(2)24)12-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-12-
InChIKeyPVNSCGSVISOTTF-PDGQHHTCSA-N
XLogP2.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 42601214) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is PVNSCGSVISOTTF-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-13(19(25)23-17-11-7-6-10-16(17)21)27-20(26)18(22-14(2)24)12-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,24)(H,23,25)/b18-12-.
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 370.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 42601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).