methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate

C21H23NO4 — CID 163398802

IUPACmethyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(COCc2cccc(C)c2)=NO1
InChIInChI=1S/C21H23NO4/c1-16-7-6-10-18(11-16)14-25-15-19-13-21(26-22-19,20(23)24-2)12-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3
InChIKeyDOSRDXJZWGCTTL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds7

About methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate

methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398802) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398802
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(COCc2cccc(C)c2)=NO1
InChIInChI=1S/C21H23NO4/c1-16-7-6-10-18(11-16)14-25-15-19-13-21(26-22-19,20(23)24-2)12-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3
InChIKeyDOSRDXJZWGCTTL-UHFFFAOYSA-N
XLogP3.44
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398061
methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163397990
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
methyl 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398469
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
CID 163398280
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898
methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398704
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
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 methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate (CID 163398802) is methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(COCc2cccc(C)c2)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is DOSRDXJZWGCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16-7-6-10-18(11-16)14-25-15-19-13-21(26-22-19,20(23)24-2)12-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3.
What are the key properties of methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).