4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

C28H24Cl3N3O3 — CID 50943219

IUPAC4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C28H24Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21H,13-14H2,1-2H3,(H,35,36)
InChIKeyHRRRVYPLQKAORH-UHFFFAOYSA-N
MW556.88 g/mol
LogP8.03
Rot. Bonds8

About 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 50943219) has the molecular formula C28H24Cl3N3O3 and a molecular weight of 556.88 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
PubChem CID50943219
Molecular FormulaC28H24Cl3N3O3
Molecular Weight556.88 g/mol
Exact Mass555.09
IUPAC Name4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESCC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C28H24Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21H,13-14H2,1-2H3,(H,35,36)
InChIKeyHRRRVYPLQKAORH-UHFFFAOYSA-N
XLogP8.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]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
3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722186
4-[2-Chloro-4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529772
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024
4-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530253
4-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
CID 68531941
4-[2-Chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68534448
4-[2-Chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68535535
4-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
CID 68536415
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50942931
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 57652732
4-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy-]-2-methyl-phenylethynyl}-benzoic Acid
CID 57652742

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The IUPAC name of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 50943219) is 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is CC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The InChIKey is HRRRVYPLQKAORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3N3O3/c1-15(2)34-25(27(32-33-34)26-22(29)4-3-5-23(26)30)14-37-18-10-11-19(24(31)12-18)21-13-20(21)16-6-8-17(9-7-16)28(35)36/h3-12,15,20-21H,13-14H2,1-2H3,(H,35,36).
What are the key properties of 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 556.88 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 50943219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).