ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

C38H36N4O6S — CID 86605927

IUPACethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4/C=C/c4csc(C)n4)cc3OC)c(C)o2)cc1
InChIInChI=1S/C38H36N4O6S/c1-5-45-36(43)20-27-11-14-29(15-12-27)37-40-33(25(2)48-37)23-46-34-18-13-28(19-35(34)44-4)22-47-38-30(16-17-31-24-49-26(3)39-31)21-42(41-38)32-9-7-6-8-10-32/h6-19,21,24H,5,20,22-23H2,1-4H3/b17-16+
InChIKeyCNPHIFJTXJMJOD-WUKNDPDISA-N
MW676.80 g/mol
LogP8.04
Rot. Bonds14

About ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (PubChem CID 86605927) has the molecular formula C38H36N4O6S and a molecular weight of 676.80 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
PubChem CID86605927
Molecular FormulaC38H36N4O6S
Molecular Weight676.80 g/mol
Exact Mass676.24
IUPAC Nameethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4/C=C/c4csc(C)n4)cc3OC)c(C)o2)cc1
InChIInChI=1S/C38H36N4O6S/c1-5-45-36(43)20-27-11-14-29(15-12-27)37-40-33(25(2)48-37)23-46-34-18-13-28(19-35(34)44-4)22-47-38-30(16-17-31-24-49-26(3)39-31)21-42(41-38)32-9-7-6-8-10-32/h6-19,21,24H,5,20,22-23H2,1-4H3/b17-16+
InChIKeyCNPHIFJTXJMJOD-WUKNDPDISA-N
XLogP8.04
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (CID 86605927) is ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4/C=C/c4csc(C)n4)cc3OC)c(C)o2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?
The InChIKey is CNPHIFJTXJMJOD-WUKNDPDISA-N. The full InChI is InChI=1S/C38H36N4O6S/c1-5-45-36(43)20-27-11-14-29(15-12-27)37-40-33(25(2)48-37)23-46-34-18-13-28(19-35(34)44-4)22-47-38-30(16-17-31-24-49-26(3)39-31)21-42(41-38)32-9-7-6-8-10-32/h6-19,21,24H,5,20,22-23H2,1-4H3/b17-16+.
What are the key properties of ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?
ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate has a molecular weight of 676.80 g/mol, XLogP of 8.04, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is sourced from PubChem (CID 86605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).