ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate

C19H21NO3 — CID 171061493

IUPACethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(CCc1cccc(=O)n1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H21NO3/c1-3-23-19(22)15(2)12-13-17-10-7-11-18(21)20(17)14-16-8-5-4-6-9-16/h4-11H,2-3,12-14H2,1H3
InChIKeyOSRSLZRPCOFMJQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.95
Rot. Bonds7

About ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate

ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate (PubChem CID 171061493) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate
PubChem CID171061493
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(CCc1cccc(=O)n1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H21NO3/c1-3-23-19(22)15(2)12-13-17-10-7-11-18(21)20(17)14-16-8-5-4-6-9-16/h4-11H,2-3,12-14H2,1H3
InChIKeyOSRSLZRPCOFMJQ-UHFFFAOYSA-N
XLogP2.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate?
The IUPAC name of ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate (CID 171061493) is ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate is C=C(CCc1cccc(=O)n1Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate?
The InChIKey is OSRSLZRPCOFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-23-19(22)15(2)12-13-17-10-7-11-18(21)20(17)14-16-8-5-4-6-9-16/h4-11H,2-3,12-14H2,1H3.
What are the key properties of ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate?
ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate has a molecular weight of 311.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzyl-6-oxo-2-pyridinyl)-2-methylidenebutanoate is sourced from PubChem (CID 171061493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).