3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

C28H21Cl3N2O5 — CID 50942930

About 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 50942930) has the molecular formula C28H21Cl3N2O5 and a molecular weight of 571.84 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 50942930
• Molecular Formula: C28H21Cl3N2O5
• Molecular Weight: 571.84 g/mol
• Exact Mass: 570.05
• IUPAC Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)c[n+]([O-])cc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C28H21Cl3N2O5/c29-22-9-17(6-7-18(22)20-10-19(20)15-2-1-3-16(8-15)28(34)35)37-13-21-26(32-38-27(21)14-4-5-14)25-23(30)11-33(36)12-24(25)31/h1-3,6-9,11-12,14,19-20H,4-5,10,13H2,(H,34,35)
• InChIKey: BQBDJFNBRFNQPC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 99.50 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	571.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 50942930) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)c[n+]([O-])cc4Cl)noc3C3CC3)cc2Cl)c1.

What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The InChIKey is BQBDJFNBRFNQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O5/c29-22-9-17(6-7-18(22)20-10-19(20)15-2-1-3-16(8-15)28(34)35)37-13-21-26(32-38-27(21)14-4-5-14)25-23(30)11-33(36)12-24(25)31/h1-3,6-9,11-12,14,19-20H,4-5,10,13H2,(H,34,35).

What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 571.84 g/mol, XLogP of 7.36, 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-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 50942930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).