2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one

C20H20ClNO2 — CID 155669740

IUPAC2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one
SMILESCCn1c(-c2ccc(OCCCCl)cc2)cc(=O)c2ccccc21
InChIInChI=1S/C20H20ClNO2/c1-2-22-18-7-4-3-6-17(18)20(23)14-19(22)15-8-10-16(11-9-15)24-13-5-12-21/h3-4,6-11,14H,2,5,12-13H2,1H3
InChIKeyJOLIICLGPHEDAC-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one

2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one (PubChem CID 155669740) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one
PubChem CID155669740
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one
SMILESCCn1c(-c2ccc(OCCCCl)cc2)cc(=O)c2ccccc21
InChIInChI=1S/C20H20ClNO2/c1-2-22-18-7-4-3-6-17(18)20(23)14-19(22)15-8-10-16(11-9-15)24-13-5-12-21/h3-4,6-11,14H,2,5,12-13H2,1H3
InChIKeyJOLIICLGPHEDAC-UHFFFAOYSA-N
XLogP4.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one (CID 155669740) is 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one is CCn1c(-c2ccc(OCCCCl)cc2)cc(=O)c2ccccc21.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one?
The InChIKey is JOLIICLGPHEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-22-18-7-4-3-6-17(18)20(23)14-19(22)15-8-10-16(11-9-15)24-13-5-12-21/h3-4,6-11,14H,2,5,12-13H2,1H3.
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one?
2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one has a molecular weight of 341.84 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one is sourced from PubChem (CID 155669740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).