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

C14H13F2NO3 — CID 122476403

IUPACmethyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(F)c2)oc1C(C)C
InChIInChI=1S/C14H13F2NO3/c1-7(2)12-11(14(18)19-3)17-13(20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyDFVUILSGYLZFAP-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.53
Rot. Bonds3

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

methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate (PubChem CID 122476403) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
PubChem CID122476403
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(F)c2)oc1C(C)C
InChIInChI=1S/C14H13F2NO3/c1-7(2)12-11(14(18)19-3)17-13(20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyDFVUILSGYLZFAP-UHFFFAOYSA-N
XLogP3.53
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 58874245
methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371667
ethyl 2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 57434498
ethyl 2-(4-methoxyphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 152807830
methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 54965673
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
methyl 5-cyclopropyl-2-(3-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 122476852
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate
CID 75510877

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate (CID 122476403) is methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2ccc(F)c(F)c2)oc1C(C)C.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate?
The InChIKey is DFVUILSGYLZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-7(2)12-11(14(18)19-3)17-13(20-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate?
methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 122476403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).