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

C22H23ClN2O3 — CID 2857584

IUPACethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccccc1Cl)=C1/NC(C)(C)Cc2ccccc21
InChIInChI=1S/C22H23ClN2O3/c1-4-28-21(27)18(20(26)24-17-12-8-7-11-16(17)23)19-15-10-6-5-9-14(15)13-22(2,3)25-19/h5-12,25H,4,13H2,1-3H3,(H,24,26)/b19-18+
InChIKeyJLTSIMKOUQHWEQ-VHEBQXMUSA-N
MW398.89 g/mol
LogP4.18
Rot. Bonds4

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

ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate (PubChem CID 2857584) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
PubChem CID2857584
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Nameethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccccc1Cl)=C1/NC(C)(C)Cc2ccccc21
InChIInChI=1S/C22H23ClN2O3/c1-4-28-21(27)18(20(26)24-17-12-8-7-11-16(17)23)19-15-10-6-5-9-14(15)13-22(2,3)25-19/h5-12,25H,4,13H2,1-3H3,(H,24,26)/b19-18+
InChIKeyJLTSIMKOUQHWEQ-VHEBQXMUSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate (CID 2857584) is ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate is CCOC(=O)/C(C(=O)Nc1ccccc1Cl)=C1/NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
The InChIKey is JLTSIMKOUQHWEQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-28-21(27)18(20(26)24-17-12-8-7-11-16(17)23)19-15-10-6-5-9-14(15)13-22(2,3)25-19/h5-12,25H,4,13H2,1-3H3,(H,24,26)/b19-18+.
What are the key properties of ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate?
ethyl (2E)-3-(2-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate has a molecular weight of 398.89 g/mol, XLogP of 4.18, 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-chloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate is sourced from PubChem (CID 2857584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).