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

C28H26Cl3N3O3 — CID 123341323

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

3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 123341323) has the molecular formula C28H26Cl3N3O3 and a molecular weight of 558.89 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 123341323
• Molecular Formula: C28H26Cl3N3O3
• Molecular Weight: 558.89 g/mol
• Exact Mass: 557.10
• IUPAC Name: 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: CC(C)C1N=NN(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C28H26Cl3N3O3/c1-15(2)26-25(34(33-32-26)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21,25-26H,13-14H2,1-2H3,(H,35,36)
• InChIKey: XLOMZKWMSCMNFZ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 123341323) is 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

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

The canonical SMILES for 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is CC(C)C1N=NN(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1.

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

The InChIKey is XLOMZKWMSCMNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N3O3/c1-15(2)26-25(34(33-32-26)27-22(29)7-4-8-23(27)30)14-37-18-9-10-19(24(31)12-18)21-13-20(21)16-5-3-6-17(11-16)28(35)36/h3-12,15,20-21,25-26H,13-14H2,1-2H3,(H,35,36).

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

3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 558.89 g/mol, XLogP of 8.28, 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-yl-4,5-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 123341323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).