1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one

C18H19BrFNO4 — CID 148732374

IUPAC1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
SMILESO=C(CCC1CCOC1)c1noc(COCc2ccccc2F)c1Br
InChIInChI=1S/C18H19BrFNO4/c19-17-16(11-24-10-13-3-1-2-4-14(13)20)25-21-18(17)15(22)6-5-12-7-8-23-9-12/h1-4,12H,5-11H2
InChIKeyOBFOFYFYRNHRJF-UHFFFAOYSA-N
MW412.26 g/mol
LogP4.29
Rot. Bonds8

About 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one

1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one (PubChem CID 148732374) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
PubChem CID148732374
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
SMILESO=C(CCC1CCOC1)c1noc(COCc2ccccc2F)c1Br
InChIInChI=1S/C18H19BrFNO4/c19-17-16(11-24-10-13-3-1-2-4-14(13)20)25-21-18(17)15(22)6-5-12-7-8-23-9-12/h1-4,12H,5-11H2
InChIKeyOBFOFYFYRNHRJF-UHFFFAOYSA-N
XLogP4.29
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2-fluorophenyl)methoxymethyl]-4-methyl-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 159404084
5-[(2-fluorophenyl)methoxymethyl]-4-(hydroxymethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325978
1-[4-ethyl-5-(naphthalen-2-ylmethoxymethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157225884
4-[[(3S)-oxolan-3-yl]methyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 140818697
5-[(2,3-difluorophenyl)methoxymethyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325977
3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 148781589
1-[5-[(5-chlorothiophen-2-yl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157207857
3-(oxolan-3-yl)-1-[5-(phenoxymethyl)-1,3-thiazol-2-yl]propan-1-one
CID 158761380
N-[2-(oxolan-3-yl)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326031
3-(oxolan-3-yl)-1-[5-(3-phenylpropyl)-1,2-oxazol-3-yl]propan-1-one
CID 147928312
5-[(4-chloro-2-fluorophenyl)methoxymethyl]-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90325753
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
CID 67509440

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The IUPAC name of 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one (CID 148732374) is 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The canonical SMILES for 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one is O=C(CCC1CCOC1)c1noc(COCc2ccccc2F)c1Br.
What is the InChIKey of 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The InChIKey is OBFOFYFYRNHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c19-17-16(11-24-10-13-3-1-2-4-14(13)20)25-21-18(17)15(22)6-5-12-7-8-23-9-12/h1-4,12H,5-11H2.
What are the key properties of 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one has a molecular weight of 412.26 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-[(2-fluorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one is sourced from PubChem (CID 148732374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).