(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid

C16H18F2N2O4 — CID 162580815

IUPAC(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid
SMILESO=C(O)/C(=C\C(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H18F2N2O4/c17-16(18,10-12-4-2-1-3-5-12)11-13(14(21)22)19-15(23)20-6-8-24-9-7-20/h1-5,11H,6-10H2,(H,19,23)(H,21,22)/b13-11+
InChIKeyZKKVRXPPELICMD-ACCUITESSA-N
MW340.33 g/mol
LogP1.87
Rot. Bonds5

About (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid

(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid (PubChem CID 162580815) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid
PubChem CID162580815
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid
SMILESO=C(O)/C(=C\C(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H18F2N2O4/c17-16(18,10-12-4-2-1-3-5-12)11-13(14(21)22)19-15(23)20-6-8-24-9-7-20/h1-5,11H,6-10H2,(H,19,23)(H,21,22)/b13-11+
InChIKeyZKKVRXPPELICMD-ACCUITESSA-N
XLogP1.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid?
The IUPAC name of (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid (CID 162580815) is (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid?
The canonical SMILES for (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid is O=C(O)/C(=C\C(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid?
The InChIKey is ZKKVRXPPELICMD-ACCUITESSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c17-16(18,10-12-4-2-1-3-5-12)11-13(14(21)22)19-15(23)20-6-8-24-9-7-20/h1-5,11H,6-10H2,(H,19,23)(H,21,22)/b13-11+.
What are the key properties of (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid?
(E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-2-(morpholine-4-carbonylamino)-5-phenylpent-2-enoic acid is sourced from PubChem (CID 162580815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).