ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate

C21H19NO3 — CID 134913499

IUPACethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C=CN1C
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)18(20(23)16-10-5-4-6-11-16)19-17-12-8-7-9-15(17)13-14-22(19)2/h4-14H,3H2,1-2H3/b19-18-
InChIKeyKZGJJMKMWPRDPQ-HNENSFHCSA-N
MW333.39 g/mol
LogP3.76
Rot. Bonds4

About ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate

ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate (PubChem CID 134913499) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate
PubChem CID134913499
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C=CN1C
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)18(20(23)16-10-5-4-6-11-16)19-17-12-8-7-9-15(17)13-14-22(19)2/h4-14H,3H2,1-2H3/b19-18-
InChIKeyKZGJJMKMWPRDPQ-HNENSFHCSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
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 (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate (CID 134913499) is ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate is CCOC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C=CN1C.
What is the InChIKey of ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate?
The InChIKey is KZGJJMKMWPRDPQ-HNENSFHCSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-25-21(24)18(20(23)16-10-5-4-6-11-16)19-17-12-8-7-9-15(17)13-14-22(19)2/h4-14H,3H2,1-2H3/b19-18-.
What are the key properties of ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate?
ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate has a molecular weight of 333.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 134913499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).