methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate

C43H32Cl2N4O9 — CID 87122160

IUPACmethyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2/C=C/c2ccccc2)nc1.COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nc1
InChIInChI=1S/C25H19ClN2O4.C18H13ClN2O5/c1-30-25(29)19-10-14-23(27-15-19)31-16-21-22(13-7-17-5-3-2-4-6-17)32-28-24(21)18-8-11-20(26)12-9-18;1-24-18(23)12-4-7-16(20-8-12)25-10-14-15(9-22)26-21-17(14)11-2-5-13(19)6-3-11/h2-15H,16H2,1H3;2-9H,10H2,1H3/b13-7+;
InChIKeyIIALNSNNZHOFRP-FTPOTTDRSA-N
MW819.65 g/mol
LogP9.49
Rot. Bonds13

About methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate

methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate (PubChem CID 87122160) has the molecular formula C43H32Cl2N4O9 and a molecular weight of 819.65 g/mol. Its IUPAC name is methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate
PubChem CID87122160
Molecular FormulaC43H32Cl2N4O9
Molecular Weight819.65 g/mol
Exact Mass818.15
IUPAC Namemethyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2/C=C/c2ccccc2)nc1.COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nc1
InChIInChI=1S/C25H19ClN2O4.C18H13ClN2O5/c1-30-25(29)19-10-14-23(27-15-19)31-16-21-22(13-7-17-5-3-2-4-6-17)32-28-24(21)18-8-11-20(26)12-9-18;1-24-18(23)12-4-7-16(20-8-12)25-10-14-15(9-22)26-21-17(14)11-2-5-13(19)6-3-11/h2-15H,16H2,1H3;2-9H,10H2,1H3/b13-7+;
InChIKeyIIALNSNNZHOFRP-FTPOTTDRSA-N
XLogP9.49
TPSA165.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.65
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate (CID 87122160) is methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2/C=C/c2ccccc2)nc1.COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nc1.
What is the InChIKey of methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is IIALNSNNZHOFRP-FTPOTTDRSA-N. The full InChI is InChI=1S/C25H19ClN2O4.C18H13ClN2O5/c1-30-25(29)19-10-14-23(27-15-19)31-16-21-22(13-7-17-5-3-2-4-6-17)32-28-24(21)18-8-11-20(26)12-9-18;1-24-18(23)12-4-7-16(20-8-12)25-10-14-15(9-22)26-21-17(14)11-2-5-13(19)6-3-11/h2-15H,16H2,1H3;2-9H,10H2,1H3/b13-7+;.
What are the key properties of methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 819.65 g/mol, XLogP of 9.49, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate;methyl 6-[[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 87122160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).