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

C28H21Cl3N2O4 — CID 66927383

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

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid (PubChem CID 66927383) has the molecular formula C28H21Cl3N2O4 and a molecular weight of 555.85 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
• PubChem CID: 66927383
• Molecular Formula: C28H21Cl3N2O4
• Molecular Weight: 555.85 g/mol
• Exact Mass: 554.06
• IUPAC Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C28H21Cl3N2O4/c29-22-2-1-3-23(30)25(22)26-21(27(37-33-26)14-4-5-14)13-36-17-6-7-18(24(31)9-17)20-10-19(20)15-8-16(28(34)35)12-32-11-15/h1-3,6-9,11-12,14,19-20H,4-5,10,13H2,(H,34,35)
• InChIKey: SBCKIOLJRVQMFK-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 85.45 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	555.85
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid (CID 66927383) is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.

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

The InChIKey is SBCKIOLJRVQMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O4/c29-22-2-1-3-23(30)25(22)26-21(27(37-33-26)14-4-5-14)13-36-17-6-7-18(24(31)9-17)20-10-19(20)15-8-16(28(34)35)12-32-11-15/h1-3,6-9,11-12,14,19-20H,4-5,10,13H2,(H,34,35).

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

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 555.85 g/mol, XLogP of 8.12, 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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66927383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).