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

C20H20ClNO4 — CID 163398230

IUPACmethyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H20ClNO4/c1-24-19(23)20(11-15-6-3-2-4-7-15)12-18(22-26-20)14-25-13-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3
InChIKeyAXLNBMAHMPPHJP-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.79
Rot. Bonds7

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

methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398230) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398230
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Namemethyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H20ClNO4/c1-24-19(23)20(11-15-6-3-2-4-7-15)12-18(22-26-20)14-25-13-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3
InChIKeyAXLNBMAHMPPHJP-UHFFFAOYSA-N
XLogP3.79
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398704
CID 172783264
CID 172783264
methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163397990
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898
[(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
methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398892
5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid
CID 163398839
[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid
CID 174012432

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate (CID 163398230) is methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is AXLNBMAHMPPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-24-19(23)20(11-15-6-3-2-4-7-15)12-18(22-26-20)14-25-13-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3.
What are the key properties of methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 3.79, 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-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).