ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C28H28F2N4O4 — CID 89392238

IUPACethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1(c2cc(F)c(C)c(F)c2)ON=C2/C(=C\c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C28H28F2N4O4/c1-5-37-27(35)28(21-13-22(29)18(3)23(30)14-21)34-10-6-7-20(26(34)32-38-28)11-19-8-9-24(25(12-19)36-4)33-15-17(2)31-16-33/h8-9,11-16H,5-7,10H2,1-4H3/b20-11-
InChIKeyJEBCGSFNBUZEDV-JAIQZWGSSA-N
MW522.55 g/mol
LogP5.01
Rot. Bonds6

About ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 89392238) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
PubChem CID89392238
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Nameethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1(c2cc(F)c(C)c(F)c2)ON=C2/C(=C\c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C28H28F2N4O4/c1-5-37-27(35)28(21-13-22(29)18(3)23(30)14-21)34-10-6-7-20(26(34)32-38-28)11-19-8-9-24(25(12-19)36-4)33-15-17(2)31-16-33/h8-9,11-16H,5-7,10H2,1-4H3/b20-11-
InChIKeyJEBCGSFNBUZEDV-JAIQZWGSSA-N
XLogP5.01
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The IUPAC name of ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 89392238) is ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)C1(c2cc(F)c(C)c(F)c2)ON=C2/C(=C\c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.
What is the InChIKey of ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The InChIKey is JEBCGSFNBUZEDV-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-5-37-27(35)28(21-13-22(29)18(3)23(30)14-21)34-10-6-7-20(26(34)32-38-28)11-19-8-9-24(25(12-19)36-4)33-15-17(2)31-16-33/h8-9,11-16H,5-7,10H2,1-4H3/b20-11-.
What are the key properties of ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8Z)-3-(3,5-difluoro-4-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 89392238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).