2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid

C16H17ClN2O4 — CID 154499682

IUPAC2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid
SMILESCCC=NOCCC(Oc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-2-8-19-22-10-7-14(16(20)21)23-13-6-5-12(17)11-4-3-9-18-15(11)13/h3-6,8-9,14H,2,7,10H2,1H3,(H,20,21)
InChIKeyWTZYNRITMASBLW-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.52
Rot. Bonds8

About 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid

2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid (PubChem CID 154499682) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid
PubChem CID154499682
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid
SMILESCCC=NOCCC(Oc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-2-8-19-22-10-7-14(16(20)21)23-13-6-5-12(17)11-4-3-9-18-15(11)13/h3-6,8-9,14H,2,7,10H2,1H3,(H,20,21)
InChIKeyWTZYNRITMASBLW-UHFFFAOYSA-N
XLogP3.52
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloroquinolin-8-yl)oxy-3-oxo-3-propoxypropanoic acid
CID 141334465
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine
CID 146013303
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
ethyl 3-(5-chloroquinolin-8-yl)peroxy-2-methyl-3-oxopropanoate
CID 91373215
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
CID 71320054
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
CID 120516814
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402
N-(3-amino-4-methylpentyl)-2-(5-chloroquinolin-8-yl)oxy-N-methylacetamide;dihydrochloride
CID 119657984
(2R)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-4-methylpentanoic acid
CID 119363599

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid?
The IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid (CID 154499682) is 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid is CCC=NOCCC(Oc1ccc(Cl)c2cccnc12)C(=O)O.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid?
The InChIKey is WTZYNRITMASBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-2-8-19-22-10-7-14(16(20)21)23-13-6-5-12(17)11-4-3-9-18-15(11)13/h3-6,8-9,14H,2,7,10H2,1H3,(H,20,21).
What are the key properties of 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid?
2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid has a molecular weight of 336.78 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)oxy-4-(propylideneamino)oxybutanoic acid is sourced from PubChem (CID 154499682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).