[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate

C18H12ClNO4 — CID 135001630

IUPAC[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate
SMILESO=C(Oc1ccc(C(=O)CCl)c2ccc(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C18H12ClNO4/c19-10-14(21)12-6-8-15(17-13(12)7-9-16(22)20-17)24-18(23)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22)
InChIKeyMUCLVMIZBRAWQY-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.17
Rot. Bonds4

About [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate

[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate (PubChem CID 135001630) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate.

Molecular Properties

Compound Name[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate
PubChem CID135001630
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate
SMILESO=C(Oc1ccc(C(=O)CCl)c2ccc(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C18H12ClNO4/c19-10-14(21)12-6-8-15(17-13(12)7-9-16(22)20-17)24-18(23)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22)
InChIKeyMUCLVMIZBRAWQY-UHFFFAOYSA-N
XLogP3.17
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
CID 23342058
5-acetyl-8-[(4-fluorophenyl)methoxy]-1H-quinolin-2-one
CID 66545165
(2,4-dioxo-1H-pyrimidin-5-yl) benzoate
CID 154115607
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
(6-methyl-2-oxo-1H-quinolin-4-yl) benzoate
CID 3267890
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
5-[2-(benzylamino)ethyl]-8-methoxy-1H-quinolin-2-one
CID 70410415
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
CID 23342070

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate?
The IUPAC name of [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate (CID 135001630) is [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate.
What is the SMILES notation for [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate?
The canonical SMILES for [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate is O=C(Oc1ccc(C(=O)CCl)c2ccc(=O)[nH]c12)c1ccccc1.
What is the InChIKey of [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate?
The InChIKey is MUCLVMIZBRAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c19-10-14(21)12-6-8-15(17-13(12)7-9-16(22)20-17)24-18(23)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22).
What are the key properties of [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate?
[5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate has a molecular weight of 341.75 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloroacetyl)-2-oxo-1H-quinolin-8-yl] benzoate is sourced from PubChem (CID 135001630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).