methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate

C21H19BrFNO4 — CID 67598592

IUPACmethyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2nc(-c3ccccc3)oc2C)c(F)c1Br
InChIInChI=1S/C21H19BrFNO4/c1-13-16(24-21(28-13)15-6-4-3-5-7-15)12-27-17-10-8-14(19(22)20(17)23)9-11-18(25)26-2/h3-8,10H,9,11-12H2,1-2H3
InChIKeyIZBASEOMTPXXTO-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.24
Rot. Bonds7

About methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate

methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate (PubChem CID 67598592) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
PubChem CID67598592
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Namemethyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2nc(-c3ccccc3)oc2C)c(F)c1Br
InChIInChI=1S/C21H19BrFNO4/c1-13-16(24-21(28-13)15-6-4-3-5-7-15)12-27-17-10-8-14(19(22)20(17)23)9-11-18(25)26-2/h3-8,10H,9,11-12H2,1-2H3
InChIKeyIZBASEOMTPXXTO-UHFFFAOYSA-N
XLogP5.24
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate (CID 67598592) is methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2nc(-c3ccccc3)oc2C)c(F)c1Br.
What is the InChIKey of methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate?
The InChIKey is IZBASEOMTPXXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-13-16(24-21(28-13)15-6-4-3-5-7-15)12-27-17-10-8-14(19(22)20(17)23)9-11-18(25)26-2/h3-8,10H,9,11-12H2,1-2H3.
What are the key properties of methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate?
methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate has a molecular weight of 448.29 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 67598592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).