propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate

C17H20ClNO4 — CID 57498328

IUPACpropyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate
SMILESCCCOC(=O)c1cc(-c2cc(CCl)on2)ccc1OCCC
InChIInChI=1S/C17H20ClNO4/c1-3-7-21-16-6-5-12(15-10-13(11-18)23-19-15)9-14(16)17(20)22-8-4-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyRGPNVMACVDAHSL-UHFFFAOYSA-N
MW337.80 g/mol
LogP4.44
Rot. Bonds8

About propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate

propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate (PubChem CID 57498328) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate.

Molecular Properties

Compound Namepropyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate
PubChem CID57498328
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namepropyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate
SMILESCCCOC(=O)c1cc(-c2cc(CCl)on2)ccc1OCCC
InChIInChI=1S/C17H20ClNO4/c1-3-7-21-16-6-5-12(15-10-13(11-18)23-19-15)9-14(16)17(20)22-8-4-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyRGPNVMACVDAHSL-UHFFFAOYSA-N
XLogP4.44
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate?
The IUPAC name of propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate (CID 57498328) is propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate.
What is the SMILES notation for propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate?
The canonical SMILES for propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate is CCCOC(=O)c1cc(-c2cc(CCl)on2)ccc1OCCC.
What is the InChIKey of propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate?
The InChIKey is RGPNVMACVDAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-3-7-21-16-6-5-12(15-10-13(11-18)23-19-15)9-14(16)17(20)22-8-4-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3.
What are the key properties of propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate?
propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate has a molecular weight of 337.80 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-propoxybenzoate is sourced from PubChem (CID 57498328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).