(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one

C20H19ClF3NO2 — CID 2306752

IUPAC(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C20H19ClF3NO2/c21-17-6-1-14(2-7-17)13-16-4-3-15(5-8-18(26)20(22,23)24)19(16)25-9-11-27-12-10-25/h1-2,5-8,13H,3-4,9-12H2/b8-5+,16-13-
InChIKeyNQZGODNHKZEWIU-CVAKKSDJSA-N
MW397.82 g/mol
LogP4.79
Rot. Bonds4

About (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2306752) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2306752
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C20H19ClF3NO2/c21-17-6-1-14(2-7-17)13-16-4-3-15(5-8-18(26)20(22,23)24)19(16)25-9-11-27-12-10-25/h1-2,5-8,13H,3-4,9-12H2/b8-5+,16-13-
InChIKeyNQZGODNHKZEWIU-CVAKKSDJSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopentene-1-carbaldehyde
CID 2322917
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
(E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 2338330
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-[(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]methanimine
CID 4829730
N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6905178
N-[[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydroxylamine
CID 23876396
N,N-diethyl-4-[(3-methanehydrazonoyl-2-morpholin-4-ylcyclopent-2-en-1-ylidene)methyl]aniline
CID 3725515
N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide
CID 6899054
N,N-diethyl-4-[[2-morpholin-4-yl-3-[[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]methyl]cyclopent-2-en-1-ylidene]methyl]aniline
CID 4194976
1-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-N-methoxymethanimine
CID 3416103
3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
CID 42917264
N-[(Z)-[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]benzenesulfonamide
CID 6158019

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one (CID 2306752) is (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is NQZGODNHKZEWIU-CVAKKSDJSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-17-6-1-14(2-7-17)13-16-4-3-15(5-8-18(26)20(22,23)24)19(16)25-9-11-27-12-10-25/h1-2,5-8,13H,3-4,9-12H2/b8-5+,16-13-.
What are the key properties of (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 397.82 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2306752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).