propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate

C13H15Cl2NO3 — CID 173365406

IUPACpropyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate
SMILESCCCOC(=O)CCO/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(14)8-12(10)15/h3-4,8-9H,2,5-7H2,1H3/b16-9+
InChIKeyNWNJGTCOZZHEAO-CXUHLZMHSA-N
MW304.17 g/mol
LogP3.69
Rot. Bonds7

About propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate

propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate (PubChem CID 173365406) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate.

Molecular Properties

Compound Namepropyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate
PubChem CID173365406
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Namepropyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate
SMILESCCCOC(=O)CCO/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(14)8-12(10)15/h3-4,8-9H,2,5-7H2,1H3/b16-9+
InChIKeyNWNJGTCOZZHEAO-CXUHLZMHSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
CID 173365386
ethyl 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxyacetate
CID 173365405
2-[(2,4-dichlorophenyl)methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2436771
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
(E)-1-(2,4-dichlorophenyl)-N-prop-2-enoxymethanimine
CID 173365422
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
propyl 2,5-dichlorobenzoate
CID 43389536
N-[(2,4-dichlorophenyl)methylideneamino]-2-propoxybenzamide
CID 4931422
1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate?
The IUPAC name of propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate (CID 173365406) is propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate.
What is the SMILES notation for propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate?
The canonical SMILES for propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate is CCCOC(=O)CCO/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate?
The InChIKey is NWNJGTCOZZHEAO-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(14)8-12(10)15/h3-4,8-9H,2,5-7H2,1H3/b16-9+.
What are the key properties of propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate?
propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate has a molecular weight of 304.17 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(E)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate is sourced from PubChem (CID 173365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).