methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate

C27H25Cl2N3O5 — CID 138602259

About methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate

methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate (PubChem CID 138602259) has the molecular formula C27H25Cl2N3O5 and a molecular weight of 542.42 g/mol. Its IUPAC name is methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate
• PubChem CID: 138602259
• Molecular Formula: C27H25Cl2N3O5
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.12
• IUPAC Name: methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate
• SMILES: COC(=O)c1ccc(O)c2nc(CCCCOCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)ccc12
• InChI: InChI=1S/C27H25Cl2N3O5/c1-35-27(34)18-9-10-22(33)24-17(18)8-7-16(31-24)4-2-3-11-36-14-19-25(32-37-26(19)15-5-6-15)23-20(28)12-30-13-21(23)29/h7-10,12-13,15,33H,2-6,11,14H2,1H3
• InChIKey: ISCKHIBITANDAO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate?

The IUPAC name of methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate (CID 138602259) is methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate?

The canonical SMILES for methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate is COC(=O)c1ccc(O)c2nc(CCCCOCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)ccc12.

What is the InChIKey of methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate?

The InChIKey is ISCKHIBITANDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5/c1-35-27(34)18-9-10-22(33)24-17(18)8-7-16(31-24)4-2-3-11-36-14-19-25(32-37-26(19)15-5-6-15)23-20(28)12-30-13-21(23)29/h7-10,12-13,15,33H,2-6,11,14H2,1H3.

What are the key properties of methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate?

methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate has a molecular weight of 542.42 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]butyl]-8-hydroxyquinoline-5-carboxylate is sourced from PubChem (CID 138602259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).