methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate

C21H19NO3 — CID 10914585

IUPACmethyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C1\c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(23)19(21(24)25-2)20-18-11-7-6-10-17(18)12-13-22(20)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b20-19+
InChIKeySYOBYGVKCABBRO-FMQUCBEESA-N
MW333.39 g/mol
LogP3.65
Rot. Bonds4

About methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate

methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate (PubChem CID 10914585) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate
PubChem CID10914585
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namemethyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C1\c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(23)19(21(24)25-2)20-18-11-7-6-10-17(18)12-13-22(20)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b20-19+
InChIKeySYOBYGVKCABBRO-FMQUCBEESA-N
XLogP3.65
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 ≤ 53.65
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 methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate (CID 10914585) is methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate is COC(=O)/C(C(C)=O)=C1\c2ccccc2C=CN1Cc1ccccc1.
What is the InChIKey of methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate?
The InChIKey is SYOBYGVKCABBRO-FMQUCBEESA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(23)19(21(24)25-2)20-18-11-7-6-10-17(18)12-13-22(20)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b20-19+.
What are the key properties of methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate?
methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate has a molecular weight of 333.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-benzylisoquinolin-1-ylidene)-3-oxobutanoate is sourced from PubChem (CID 10914585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).