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

C27H22Cl3N3O3 — CID 66704199

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

3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 66704199) has the molecular formula C27H22Cl3N3O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 66704199
• Molecular Formula: C27H22Cl3N3O3
• Molecular Weight: 542.85 g/mol
• Exact Mass: 541.07
• IUPAC Name: 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C27H22Cl3N3O3/c1-16(2)25-24(33(32-31-25)26-21(28)7-4-8-22(26)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
• InChIKey: DZHZHOIEJIGTPF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 66704199) is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)O)c2)c(Cl)c1.

What is the InChIKey of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is DZHZHOIEJIGTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3O3/c1-16(2)25-24(33(32-31-25)26-21(28)7-4-8-22(26)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35).

What are the key properties of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 542.85 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 66704199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).