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

C26H23ClFN3O2 — CID 2338330

IUPAC(E)-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-WIDTVHIISA-N
MW463.94 g/mol
LogP5.33
Rot. Bonds5

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

(E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 2338330) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID2338330
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name(E)-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-WIDTVHIISA-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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Related Compounds

2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 84583086
(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopentene-1-carbaldehyde
CID 2322917
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 2306752
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
CID 3582045
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 18207006
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 2338330) is (E)-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 (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-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 (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is WYIWEKXQKQANMX-WIDTVHIISA-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 (E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(E)-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 (E)-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 2338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).