3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

C17H24ClNO2 — CID 82522293

IUPAC3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C17H24ClNO2/c1-2-3-6-11-19-15-8-5-4-7-13(15)12-14(17(19)21)9-10-16(18)20/h12H,2-11H2,1H3
InChIKeyTXNNGAHQTFZUGJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.62
Rot. Bonds7

About 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (PubChem CID 82522293) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
PubChem CID82522293
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCCCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C17H24ClNO2/c1-2-3-6-11-19-15-8-5-4-7-13(15)12-14(17(19)21)9-10-16(18)20/h12H,2-11H2,1H3
InChIKeyTXNNGAHQTFZUGJ-UHFFFAOYSA-N
XLogP3.62
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The IUPAC name of 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (CID 82522293) is 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.
What is the SMILES notation for 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The canonical SMILES for 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is CCCCCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The InChIKey is TXNNGAHQTFZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-3-6-11-19-15-8-5-4-7-13(15)12-14(17(19)21)9-10-16(18)20/h12H,2-11H2,1H3.
What are the key properties of 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride has a molecular weight of 309.84 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1-pentyl-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is sourced from PubChem (CID 82522293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).