methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate

C18H13F2NO3 — CID 159781603

IUPACmethyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(Cc3ccc(F)cc3F)o2)c1
InChIInChI=1S/C18H13F2NO3/c1-23-18(22)13-4-2-3-12(7-13)16-10-21-17(24-16)8-11-5-6-14(19)9-15(11)20/h2-7,9-10H,8H2,1H3
InChIKeyNHKSXCOIFHDPHG-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate

methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate (PubChem CID 159781603) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate
PubChem CID159781603
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Namemethyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(Cc3ccc(F)cc3F)o2)c1
InChIInChI=1S/C18H13F2NO3/c1-23-18(22)13-4-2-3-12(7-13)16-10-21-17(24-16)8-11-5-6-14(19)9-15(11)20/h2-7,9-10H,8H2,1H3
InChIKeyNHKSXCOIFHDPHG-UHFFFAOYSA-N
XLogP4.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate (CID 159781603) is methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate is COC(=O)c1cccc(-c2cnc(Cc3ccc(F)cc3F)o2)c1.
What is the InChIKey of methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate?
The InChIKey is NHKSXCOIFHDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-23-18(22)13-4-2-3-12(7-13)16-10-21-17(24-16)8-11-5-6-14(19)9-15(11)20/h2-7,9-10H,8H2,1H3.
What are the key properties of methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate?
methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate has a molecular weight of 329.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2,4-difluorophenyl)methyl]-1,3-oxazol-5-yl]benzoate is sourced from PubChem (CID 159781603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).