3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

C28H28ClFN4O3 — CID 24862824

IUPAC3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H28ClFN4O3/c1-17(2)26-25(34(32-31-26)27-22(29)9-6-10-23(27)30)16-37-21-11-12-24(18(3)13-21)33(4)15-19-7-5-8-20(14-19)28(35)36/h5-14,17H,15-16H2,1-4H3,(H,35,36)
InChIKeySFYBFUNJECIUDC-UHFFFAOYSA-N
MW523.01 g/mol
LogP6.41
Rot. Bonds9

About 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (PubChem CID 24862824) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
PubChem CID24862824
Molecular FormulaC28H28ClFN4O3
Molecular Weight523.01 g/mol
Exact Mass522.18
IUPAC Name3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H28ClFN4O3/c1-17(2)26-25(34(32-31-26)27-22(29)9-6-10-23(27)30)16-37-21-11-12-24(18(3)13-21)33(4)15-19-7-5-8-20(14-19)28(35)36/h5-14,17H,15-16H2,1-4H3,(H,35,36)
InChIKeySFYBFUNJECIUDC-UHFFFAOYSA-N
XLogP6.41
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (CID 24862824) is 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The InChIKey is SFYBFUNJECIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-17(2)26-25(34(32-31-26)27-22(29)9-6-10-23(27)30)16-37-21-11-12-24(18(3)13-21)33(4)15-19-7-5-8-20(14-19)28(35)36/h5-14,17H,15-16H2,1-4H3,(H,35,36).
What are the key properties of 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid has a molecular weight of 523.01 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is sourced from PubChem (CID 24862824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).