4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid

C33H34F3N3O6 — CID 11169555

IUPAC4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCc1cc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)ccc1CCCCc1ccnn1CCOC(=O)CCC(=O)O
InChIInChI=1S/C33H34F3N3O6/c1-23-20-29(44-21-27-22-45-30(38-27)13-8-24-6-10-26(11-7-24)33(34,35)36)12-9-25(23)4-2-3-5-28-16-17-37-39(28)18-19-43-32(42)15-14-31(40)41/h6-13,16-17,20,22H,2-5,14-15,18-19,21H2,1H3,(H,40,41)/b13-8+
InChIKeyMLBMDJGAQCZYJI-MDWZMJQESA-N
MW625.64 g/mol
LogP6.92
Rot. Bonds16

About 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid

4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 11169555) has the molecular formula C33H34F3N3O6 and a molecular weight of 625.64 g/mol. Its IUPAC name is 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid
PubChem CID11169555
Molecular FormulaC33H34F3N3O6
Molecular Weight625.64 g/mol
Exact Mass625.24
IUPAC Name4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCc1cc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)ccc1CCCCc1ccnn1CCOC(=O)CCC(=O)O
InChIInChI=1S/C33H34F3N3O6/c1-23-20-29(44-21-27-22-45-30(38-27)13-8-24-6-10-26(11-7-24)33(34,35)36)12-9-25(23)4-2-3-5-28-16-17-37-39(28)18-19-43-32(42)15-14-31(40)41/h6-13,16-17,20,22H,2-5,14-15,18-19,21H2,1H3,(H,40,41)/b13-8+
InChIKeyMLBMDJGAQCZYJI-MDWZMJQESA-N
XLogP6.92
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid (CID 11169555) is 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid is Cc1cc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)ccc1CCCCc1ccnn1CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is MLBMDJGAQCZYJI-MDWZMJQESA-N. The full InChI is InChI=1S/C33H34F3N3O6/c1-23-20-29(44-21-27-22-45-30(38-27)13-8-24-6-10-26(11-7-24)33(34,35)36)12-9-25(23)4-2-3-5-28-16-17-37-39(28)18-19-43-32(42)15-14-31(40)41/h6-13,16-17,20,22H,2-5,14-15,18-19,21H2,1H3,(H,40,41)/b13-8+.
What are the key properties of 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid?
4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 625.64 g/mol, XLogP of 6.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-[2-methyl-4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11169555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).