methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate

C25H20N2O5 — CID 24800000

IUPACmethyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1
InChIInChI=1S/C25H20N2O5/c1-30-25(29)18-10-13-21(26-15-18)23-16-27-24(32-23)22(28)14-9-17-7-11-20(12-8-17)31-19-5-3-2-4-6-19/h2-8,10-13,15-16H,9,14H2,1H3
InChIKeyXUJRWBUMTJLOOW-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.13
Rot. Bonds8

About methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate

methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate (PubChem CID 24800000) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
PubChem CID24800000
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1
InChIInChI=1S/C25H20N2O5/c1-30-25(29)18-10-13-21(26-15-18)23-16-27-24(32-23)22(28)14-9-17-7-11-20(12-8-17)31-19-5-3-2-4-6-19/h2-8,10-13,15-16H,9,14H2,1H3
InChIKeyXUJRWBUMTJLOOW-UHFFFAOYSA-N
XLogP5.13
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate (CID 24800000) is methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1.
What is the InChIKey of methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The InChIKey is XUJRWBUMTJLOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-30-25(29)18-10-13-21(26-15-18)23-16-27-24(32-23)22(28)14-9-17-7-11-20(12-8-17)31-19-5-3-2-4-6-19/h2-8,10-13,15-16H,9,14H2,1H3.
What are the key properties of methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-(4-phenoxyphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24800000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).