2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid

C15H17NO3 — CID 77102234

IUPAC2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCC(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H17NO3/c1-2-11(15(18)19)7-9-16-10-8-14(17)12-5-3-4-6-13(12)16/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyQRATUYSARJLZRR-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.50
Rot. Bonds4

About 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid

2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid (PubChem CID 77102234) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid
PubChem CID77102234
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCC(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H17NO3/c1-2-11(15(18)19)7-9-16-10-8-14(17)12-5-3-4-6-13(12)16/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyQRATUYSARJLZRR-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid (CID 77102234) is 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid is CCC(=CCN1CCC(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid?
The InChIKey is QRATUYSARJLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-11(15(18)19)7-9-16-10-8-14(17)12-5-3-4-6-13(12)16/h3-7H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).