5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid

C29H25Cl3N2O4 — CID 134457947

About 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid

5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid (PubChem CID 134457947) has the molecular formula C29H25Cl3N2O4 and a molecular weight of 571.89 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
• PubChem CID: 134457947
• Molecular Formula: C29H25Cl3N2O4
• Molecular Weight: 571.89 g/mol
• Exact Mass: 570.09
• IUPAC Name: 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2(C)c2cncc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C29H25Cl3N2O4/c1-15(2)27-20(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-18-7-8-19(24(32)10-18)21-11-29(21,3)17-9-16(28(35)36)12-33-13-17/h4-10,12-13,15,21H,11,14H2,1-3H3,(H,35,36)
• InChIKey: AUPNLGGJJGKAOG-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid (CID 134457947) is 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2(C)c2cncc(C(=O)O)c2)c(Cl)c1.

What is the InChIKey of 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The InChIKey is AUPNLGGJJGKAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N2O4/c1-15(2)27-20(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-18-7-8-19(24(32)10-18)21-11-29(21,3)17-9-16(28(35)36)12-33-13-17/h4-10,12-13,15,21H,11,14H2,1-3H3,(H,35,36).

What are the key properties of 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 571.89 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134457947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).