ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate

C20H23NO4 — CID 57444495

IUPACethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H23NO4/c1-3-25-19(23)9-5-4-8-17(14(2)22)20(24)16-10-11-18-15(13-16)7-6-12-21-18/h6-7,10-13,17H,3-5,8-9H2,1-2H3
InChIKeyNMHICWMNCRTBSS-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.75
Rot. Bonds9

About ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate

ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate (PubChem CID 57444495) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate.

Molecular Properties

Compound Nameethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
PubChem CID57444495
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H23NO4/c1-3-25-19(23)9-5-4-8-17(14(2)22)20(24)16-10-11-18-15(13-16)7-6-12-21-18/h6-7,10-13,17H,3-5,8-9H2,1-2H3
InChIKeyNMHICWMNCRTBSS-UHFFFAOYSA-N
XLogP3.75
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
CID 57444489
ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
CID 57444486
ethyl butanoate;quinoline
CID 174829531
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
propyl 4-oxo-4-quinolin-6-ylbutanoate
CID 63968471
2,2-dimethoxy-1-quinolin-6-ylethanone
CID 81221029
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
CID 63095632
5-amino-1-quinolin-6-ylpentan-1-one
CID 116572003
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
CID 69309320

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate?
The IUPAC name of ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate (CID 57444495) is ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate.
What is the SMILES notation for ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate?
The canonical SMILES for ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate is CCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc2ncccc2c1.
What is the InChIKey of ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate?
The InChIKey is NMHICWMNCRTBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-19(23)9-5-4-8-17(14(2)22)20(24)16-10-11-18-15(13-16)7-6-12-21-18/h6-7,10-13,17H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate?
ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate has a molecular weight of 341.41 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate is sourced from PubChem (CID 57444495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).