methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate

C13H11F2NO4 — CID 114371667

IUPACmethyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOCc1nc(-c2ccc(F)c(F)c2)oc1C(=O)OC
InChIInChI=1S/C13H11F2NO4/c1-18-6-10-11(13(17)19-2)20-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3
InChIKeyIKTDOOJLLVNWPN-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate

methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate (PubChem CID 114371667) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
PubChem CID114371667
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Namemethyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOCc1nc(-c2ccc(F)c(F)c2)oc1C(=O)OC
InChIInChI=1S/C13H11F2NO4/c1-18-6-10-11(13(17)19-2)20-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3
InChIKeyIKTDOOJLLVNWPN-UHFFFAOYSA-N
XLogP2.55
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371700
methyl 2-(4-fluoro-3-methoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371293
methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate
CID 58284345
methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 122476403
methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
CID 67530278
methyl 2-(2,5-dimethylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371735
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
methyl 2-(2,4-dimethyl-1,3-oxazol-5-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371640
2-[3-(difluoromethoxy)phenyl]-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373848
2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114561293
methyl 4-(methoxymethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371759
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate (CID 114371667) is methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate is COCc1nc(-c2ccc(F)c(F)c2)oc1C(=O)OC.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is IKTDOOJLLVNWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-18-6-10-11(13(17)19-2)20-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 283.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114371667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).