4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole

C17H12FNO4 — CID 31673534

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COc3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C17H12FNO4/c18-12-3-1-11(2-4-12)17-19-13(9-21-17)8-20-14-5-6-15-16(7-14)23-10-22-15/h1-7,9H,8,10H2
InChIKeyIVMLSYQVMXATCW-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.79
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole

4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole (PubChem CID 31673534) has the molecular formula C17H12FNO4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole
PubChem CID31673534
Molecular FormulaC17H12FNO4
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COc3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C17H12FNO4/c18-12-3-1-11(2-4-12)17-19-13(9-21-17)8-20-14-5-6-15-16(7-14)23-10-22-15/h1-7,9H,8,10H2
InChIKeyIVMLSYQVMXATCW-UHFFFAOYSA-N
XLogP3.79
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole (CID 31673534) is 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2nc(COc3ccc4c(c3)OCO4)co2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is IVMLSYQVMXATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4/c18-12-3-1-11(2-4-12)17-19-13(9-21-17)8-20-14-5-6-15-16(7-14)23-10-22-15/h1-7,9H,8,10H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole?
4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 313.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 31673534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).