4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid

C29H31Cl2N3O3S — CID 66704243

IUPAC4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
SMILESCCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C29H31Cl2N3O3S/c1-6-38(5,22-13-10-20(11-14-22)29(35)36)26-15-12-21(16-19(26)4)37-17-25-27(18(2)3)32-33-34(25)28-23(30)8-7-9-24(28)31/h7-16,18H,6,17H2,1-5H3,(H,35,36)
InChIKeyKNMZADHPWRZNHV-UHFFFAOYSA-N
MW572.56 g/mol
LogP8.16
Rot. Bonds9

About 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid

4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid (PubChem CID 66704243) has the molecular formula C29H31Cl2N3O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
PubChem CID66704243
Molecular FormulaC29H31Cl2N3O3S
Molecular Weight572.56 g/mol
Exact Mass571.15
IUPAC Name4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
SMILESCCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C29H31Cl2N3O3S/c1-6-38(5,22-13-10-20(11-14-22)29(35)36)26-15-12-21(16-19(26)4)37-17-25-27(18(2)3)32-33-34(25)28-23(30)8-7-9-24(28)31/h7-16,18H,6,17H2,1-5H3,(H,35,36)
InChIKeyKNMZADHPWRZNHV-UHFFFAOYSA-N
XLogP8.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704171
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 68535036
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
CID 142786781
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 122491873
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate
CID 66704211

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid (CID 66704243) is 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid is CCS(C)(c1ccc(C(=O)O)cc1)c1ccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid?
The InChIKey is KNMZADHPWRZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3S/c1-6-38(5,22-13-10-20(11-14-22)29(35)36)26-15-12-21(16-19(26)4)37-17-25-27(18(2)3)32-33-34(25)28-23(30)8-7-9-24(28)31/h7-16,18H,6,17H2,1-5H3,(H,35,36).
What are the key properties of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid?
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid has a molecular weight of 572.56 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid is sourced from PubChem (CID 66704243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).