3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid

C28H27ClFN3O4 — CID 68529984

IUPAC3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C28H27ClFN3O4/c1-16(2)26-25(33(32-31-26)27-23(29)9-6-10-24(27)30)15-36-20-11-12-22(17(3)13-20)18(4)37-21-8-5-7-19(14-21)28(34)35/h5-14,16,18H,15H2,1-4H3,(H,34,35)
InChIKeyIWUGTNANHUCBDT-UHFFFAOYSA-N
MW523.99 g/mol
LogP6.91
Rot. Bonds9

About 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid

3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid (PubChem CID 68529984) has the molecular formula C28H27ClFN3O4 and a molecular weight of 523.99 g/mol. Its IUPAC name is 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
PubChem CID68529984
Molecular FormulaC28H27ClFN3O4
Molecular Weight523.99 g/mol
Exact Mass523.17
IUPAC Name3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C28H27ClFN3O4/c1-16(2)26-25(33(32-31-26)27-23(29)9-6-10-24(27)30)15-36-20-11-12-22(17(3)13-20)18(4)37-21-8-5-7-19(14-21)28(34)35/h5-14,16,18H,15H2,1-4H3,(H,34,35)
InChIKeyIWUGTNANHUCBDT-UHFFFAOYSA-N
XLogP6.91
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid with MolForge

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Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
US10183917, Example 27
CID 122491793
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862824
1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704139
Methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate
CID 66704210
1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
CID 66704259
3-[[[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 66704306
4-[2-Chloro-4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529772
4-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529784
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid?
The IUPAC name of 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid (CID 68529984) is 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid?
The canonical SMILES for 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid?
The InChIKey is IWUGTNANHUCBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4/c1-16(2)26-25(33(32-31-26)27-23(29)9-6-10-24(27)30)15-36-20-11-12-22(17(3)13-20)18(4)37-21-8-5-7-19(14-21)28(34)35/h5-14,16,18H,15H2,1-4H3,(H,34,35).
What are the key properties of 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid?
3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid has a molecular weight of 523.99 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid is sourced from PubChem (CID 68529984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).