1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H24F3N3O5 — CID 68871737

IUPAC1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)cc1
InChIInChI=1S/C31H24F3N3O5/c1-40-22-14-12-19(13-15-22)20-10-11-21(27(16-20)41-2)18-42-26-8-4-3-6-23(26)25-7-5-9-28(36-25)37-29(31(32,33)34)24(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39)
InChIKeyIRUYINZERBXIQC-UHFFFAOYSA-N
MW575.54 g/mol
LogP6.91
Rot. Bonds9

About 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68871737) has the molecular formula C31H24F3N3O5 and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68871737
Molecular FormulaC31H24F3N3O5
Molecular Weight575.54 g/mol
Exact Mass575.17
IUPAC Name1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)cc1
InChIInChI=1S/C31H24F3N3O5/c1-40-22-14-12-19(13-15-22)20-10-11-21(27(16-20)41-2)18-42-26-8-4-3-6-23(26)25-7-5-9-28(36-25)37-29(31(32,33)34)24(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39)
InChIKeyIRUYINZERBXIQC-UHFFFAOYSA-N
XLogP6.91
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68871737) is 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)cc1.
What is the InChIKey of 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IRUYINZERBXIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O5/c1-40-22-14-12-19(13-15-22)20-10-11-21(27(16-20)41-2)18-42-26-8-4-3-6-23(26)25-7-5-9-28(36-25)37-29(31(32,33)34)24(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39).
What are the key properties of 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 575.54 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-methoxy-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68871737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).