5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid

C18H17NO4 — CID 163398280

IUPAC5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CC(COc2ccccc2)=NO1
InChIInChI=1S/C18H17NO4/c20-17(21)18(11-14-7-3-1-4-8-14)12-15(19-23-18)13-22-16-9-5-2-6-10-16/h1-10H,11-13H2,(H,20,21)
InChIKeyVLMSEVDHCRHFDT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.91
Rot. Bonds6

About 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid

5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 163398280) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
PubChem CID163398280
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CC(COc2ccccc2)=NO1
InChIInChI=1S/C18H17NO4/c20-17(21)18(11-14-7-3-1-4-8-14)12-15(19-23-18)13-22-16-9-5-2-6-10-16/h1-10H,11-13H2,(H,20,21)
InChIKeyVLMSEVDHCRHFDT-UHFFFAOYSA-N
XLogP2.91
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058331
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
CID 172783264
CID 172783264
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398658
methyl 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398469
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398107

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid (CID 163398280) is 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid is O=C(O)C1(Cc2ccccc2)CC(COc2ccccc2)=NO1.
What is the InChIKey of 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is VLMSEVDHCRHFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(21)18(11-14-7-3-1-4-8-14)12-15(19-23-18)13-22-16-9-5-2-6-10-16/h1-10H,11-13H2,(H,20,21).
What are the key properties of 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid?
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 163398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).