ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate

C20H21Cl2NO4 — CID 5098689

IUPACethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H21Cl2NO4/c1-2-27-20(25)19(24)16-6-4-14(18(16)23-7-9-26-10-8-23)11-13-3-5-15(21)12-17(13)22/h3,5,11-12H,2,4,6-10H2,1H3
InChIKeyAFODGNNZQDBLAZ-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate

ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate (PubChem CID 5098689) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate
PubChem CID5098689
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Nameethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H21Cl2NO4/c1-2-27-20(25)19(24)16-6-4-14(18(16)23-7-9-26-10-8-23)11-13-3-5-15(21)12-17(13)22/h3,5,11-12H,2,4,6-10H2,1H3
InChIKeyAFODGNNZQDBLAZ-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-yl-N-(3,4,5-trimethoxyphenyl)cyclopentene-1-carboxamide
CID 2308680
1-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-N-methoxymethanimine
CID 3416103
1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
CID 3641057
ethyl 3-benzylidene-2-morpholin-4-ylcyclopentene-1-carboxylate
CID 5026808
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-[(3E)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methanimine
CID 2321936
ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(morpholin-4-ylcarbamoyl)prop-2-enoate
CID 67899552
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 5350981
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 19899085
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopentene-1-carbaldehyde
CID 2322917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate (CID 5098689) is ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate is CCOC(=O)C(=O)C1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate?
The InChIKey is AFODGNNZQDBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-2-27-20(25)19(24)16-6-4-14(18(16)23-7-9-26-10-8-23)11-13-3-5-15(21)12-17(13)22/h3,5,11-12H,2,4,6-10H2,1H3.
What are the key properties of ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate?
ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate has a molecular weight of 410.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-oxoacetate is sourced from PubChem (CID 5098689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).