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

C32H36Cl2N4O4 — CID 68536383

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

2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (PubChem CID 68536383) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
• PubChem CID: 68536383
• Molecular Formula: C32H36Cl2N4O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
• SMILES: CCCCOc1cc(CNCc2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O
• InChI: InChI=1S/C32H36Cl2N4O4/c1-5-6-14-41-29-16-22(10-13-25(29)32(39)40)17-35-18-23-11-12-24(15-21(23)4)42-19-28-30(20(2)3)36-37-38(28)31-26(33)8-7-9-27(31)34/h7-13,15-16,20,35H,5-6,14,17-19H2,1-4H3,(H,39,40)
• InChIKey: DAFWCSAWDLTYEF-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?

The IUPAC name of 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (CID 68536383) is 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.

What is the SMILES notation for 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?

The canonical SMILES for 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is CCCCOc1cc(CNCc2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O.

What is the InChIKey of 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?

The InChIKey is DAFWCSAWDLTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c1-5-6-14-41-29-16-22(10-13-25(29)32(39)40)17-35-18-23-11-12-24(15-21(23)4)42-19-28-30(20(2)3)36-37-38(28)31-26(33)8-7-9-27(31)34/h7-13,15-16,20,35H,5-6,14,17-19H2,1-4H3,(H,39,40).

What are the key properties of 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?

2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid has a molecular weight of 611.57 g/mol, XLogP of 7.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 68536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).