(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

C26H23ClFN3O2 — CID 2338329

IUPAC(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H23ClFN3O2/c27-22-9-5-18(6-10-22)15-19-7-8-20(25(19)31-11-13-33-14-12-31)16-21(17-29)26(32)30-24-4-2-1-3-23(24)28/h1-6,9-10,15-16H,7-8,11-14H2,(H,30,32)/b19-15+,21-16-
InChIKeyWYIWEKXQKQANMX-HZKYKWALSA-N
MW463.94 g/mol
LogP5.33
Rot. Bonds5

About (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 2338329) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID2338329
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H23ClFN3O2/c27-22-9-5-18(6-10-22)15-19-7-8-20(25(19)31-11-13-33-14-12-31)16-21(17-29)26(32)30-24-4-2-1-3-23(24)28/h1-6,9-10,15-16H,7-8,11-14H2,(H,30,32)/b19-15+,21-16-
InChIKeyWYIWEKXQKQANMX-HZKYKWALSA-N
XLogP5.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 2338329) is (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F.
What is the InChIKey of (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is WYIWEKXQKQANMX-HZKYKWALSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c27-22-9-5-18(6-10-22)15-19-7-8-20(25(19)31-11-13-33-14-12-31)16-21(17-29)26(32)30-24-4-2-1-3-23(24)28/h1-6,9-10,15-16H,7-8,11-14H2,(H,30,32)/b19-15+,21-16-.
What are the key properties of (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 463.94 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2338329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).