methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate

C12H11F2NO4 — CID 57323323

IUPACmethyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(OC(F)F)cc2)NO1
InChIInChI=1S/C12H11F2NO4/c1-17-11(16)10-6-9(15-19-10)7-2-4-8(5-3-7)18-12(13)14/h2-6,10,12,15H,1H3
InChIKeyDSGIRBKCQKEGOZ-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.71
Rot. Bonds4

About methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57323323) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57323323
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Namemethyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(OC(F)F)cc2)NO1
InChIInChI=1S/C12H11F2NO4/c1-17-11(16)10-6-9(15-19-10)7-2-4-8(5-3-7)18-12(13)14/h2-6,10,12,15H,1H3
InChIKeyDSGIRBKCQKEGOZ-UHFFFAOYSA-N
XLogP1.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57323323) is methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2ccc(OC(F)F)cc2)NO1.
What is the InChIKey of methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is DSGIRBKCQKEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-17-11(16)10-6-9(15-19-10)7-2-4-8(5-3-7)18-12(13)14/h2-6,10,12,15H,1H3.
What are the key properties of methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 271.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57323323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).