2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid

C27H25N3O6 — CID 68915024

IUPAC2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)c2ccc(OCc3ccc(-n4ccnn4)cc3)cc2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C27H25N3O6/c1-27(2,26(32)33)36-24-16-22(34-3)12-13-23(24)25(31)19-6-10-21(11-7-19)35-17-18-4-8-20(9-5-18)30-15-14-28-29-30/h4-16H,17H2,1-3H3,(H,32,33)
InChIKeyWLYFRVZJIRONMM-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.33
Rot. Bonds10

About 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid

2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 68915024) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid
PubChem CID68915024
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)c2ccc(OCc3ccc(-n4ccnn4)cc3)cc2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C27H25N3O6/c1-27(2,26(32)33)36-24-16-22(34-3)12-13-23(24)25(31)19-6-10-21(11-7-19)35-17-18-4-8-20(9-5-18)30-15-14-28-29-30/h4-16H,17H2,1-3H3,(H,32,33)
InChIKeyWLYFRVZJIRONMM-UHFFFAOYSA-N
XLogP4.33
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid (CID 68915024) is 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid is COc1ccc(C(=O)c2ccc(OCc3ccc(-n4ccnn4)cc3)cc2)c(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WLYFRVZJIRONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-27(2,26(32)33)36-24-16-22(34-3)12-13-23(24)25(31)19-6-10-21(11-7-19)35-17-18-4-8-20(9-5-18)30-15-14-28-29-30/h4-16H,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid?
2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 487.51 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[4-[[4-(triazol-1-yl)phenyl]methoxy]benzoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68915024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).