4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

C27H24F3N3O4 — CID 68529784

IUPAC4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O4/c1-16(2)25-23(33(32-31-25)22-6-4-5-7-24(22)37-27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyCXCILLJHKOYASN-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.54
Rot. Bonds8

About 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 68529784) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID68529784
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O4/c1-16(2)25-23(33(32-31-25)22-6-4-5-7-24(22)37-27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyCXCILLJHKOYASN-UHFFFAOYSA-N
XLogP6.54
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (CID 68529784) is 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is CXCILLJHKOYASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-16(2)25-23(33(32-31-25)22-6-4-5-7-24(22)37-27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 511.50 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 68529784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).