ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate

C22H22Cl2N2O3 — CID 3100281

IUPACethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(Cl)cc1Cl)=C1/NC(C)(C)Cc2ccccc21
InChIInChI=1S/C22H22Cl2N2O3/c1-4-29-21(28)18(20(27)25-17-10-9-14(23)11-16(17)24)19-15-8-6-5-7-13(15)12-22(2,3)26-19/h5-11,26H,4,12H2,1-3H3,(H,25,27)/b19-18+
InChIKeyQUCLDYXMUZHWNE-VHEBQXMUSA-N
MW433.34 g/mol
LogP4.83
Rot. Bonds4

About ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate

ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate (PubChem CID 3100281) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
PubChem CID3100281
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Nameethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(Cl)cc1Cl)=C1/NC(C)(C)Cc2ccccc21
InChIInChI=1S/C22H22Cl2N2O3/c1-4-29-21(28)18(20(27)25-17-10-9-14(23)11-16(17)24)19-15-8-6-5-7-13(15)12-22(2,3)26-19/h5-11,26H,4,12H2,1-3H3,(H,25,27)/b19-18+
InChIKeyQUCLDYXMUZHWNE-VHEBQXMUSA-N
XLogP4.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 11065621
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
N'-(2,4-dichlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 53326882
(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanamine
CID 142988754
ethyl 2-(2-chloro-4-iodoanilino)-2-oxoacetate
CID 107605946
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
N-(2-amino-4-methylphenyl)-N'-(2,4-dichlorophenyl)oxamide
CID 108502956
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
N-(2,4-dichlorophenyl)-2-(2,3,3-trimethyl-1,4-dihydroisoquinolin-1-yl)acetamide
CID 2860054
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate (CID 3100281) is ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate is CCOC(=O)/C(C(=O)Nc1ccc(Cl)cc1Cl)=C1/NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The InChIKey is QUCLDYXMUZHWNE-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-4-29-21(28)18(20(27)25-17-10-9-14(23)11-16(17)24)19-15-8-6-5-7-13(15)12-22(2,3)26-19/h5-11,26H,4,12H2,1-3H3,(H,25,27)/b19-18+.
What are the key properties of ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate has a molecular weight of 433.34 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate is sourced from PubChem (CID 3100281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).