5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

C20H18ClFN2O3 — CID 24793017

IUPAC5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H18ClFN2O3/c21-17-11-15(22)8-9-19(17)26-13-16-12-18(24-27-16)20(25)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,25)
InChIKeyWIRSURQJTPPIPH-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.41
Rot. Bonds8

About 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 24793017) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID24793017
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H18ClFN2O3/c21-17-11-15(22)8-9-19(17)26-13-16-12-18(24-27-16)20(25)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,25)
InChIKeyWIRSURQJTPPIPH-UHFFFAOYSA-N
XLogP4.41
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide (CID 24793017) is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide is O=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is WIRSURQJTPPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c21-17-11-15(22)8-9-19(17)26-13-16-12-18(24-27-16)20(25)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,25).
What are the key properties of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 388.83 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24793017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).