propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate

C13H15ClFNO3 — CID 173365386

IUPACpropyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
SMILESCCCOC(=O)CCO/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(15)8-12(10)14/h3-4,8-9H,2,5-7H2,1H3/b16-9+
InChIKeyUOSKTOASRCOFDX-CXUHLZMHSA-N
MW287.72 g/mol
LogP3.17
Rot. Bonds7

About propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate

propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate (PubChem CID 173365386) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate.

Molecular Properties

Compound Namepropyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
PubChem CID173365386
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namepropyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
SMILESCCCOC(=O)CCO/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(15)8-12(10)14/h3-4,8-9H,2,5-7H2,1H3/b16-9+
InChIKeyUOSKTOASRCOFDX-CXUHLZMHSA-N
XLogP3.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.17
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)-(2,4-dichlorophenyl)methylideneamino]oxypropanoate
CID 173365406
ethyl 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxyacetate
CID 173365405
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one
CID 148692732
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
2-[(2,4-dichlorophenyl)methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2436771
4-chloro-5-methyl-2-[(E)-propoxyiminomethyl]phenol
CID 135674639
4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304155
propyl 2-(3-fluorophenyl)acetate
CID 43389577

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate?
The IUPAC name of propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate (CID 173365386) is propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate.
What is the SMILES notation for propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate?
The canonical SMILES for propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate is CCCOC(=O)CCO/N=C/c1ccc(F)cc1Cl.
What is the InChIKey of propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate?
The InChIKey is UOSKTOASRCOFDX-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-2-6-18-13(17)5-7-19-16-9-10-3-4-11(15)8-12(10)14/h3-4,8-9H,2,5-7H2,1H3/b16-9+.
What are the key properties of propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate?
propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate has a molecular weight of 287.72 g/mol, XLogP of 3.17, 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-chloro-4-fluorophenyl)methylideneamino]oxypropanoate is sourced from PubChem (CID 173365386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).