2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde

C28H25Cl2N3O4 — CID 142313128

About 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde

2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde (PubChem CID 142313128) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde
• PubChem CID: 142313128
• Molecular Formula: C28H25Cl2N3O4
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde
• SMILES: O=Cc1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)oc2c1
• InChI: InChI=1S/C28H25Cl2N3O4/c29-21-2-1-3-22(30)25(21)26-20(27(37-32-26)16-5-6-16)14-35-19-9-17-11-33(12-18(17)10-19)28-31-23-7-4-15(13-34)8-24(23)36-28/h1-4,7-8,13,16-19H,5-6,9-12,14H2
• InChIKey: YKKPOIQOSUHTBV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 81.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde?

The IUPAC name of 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde (CID 142313128) is 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde.

What is the SMILES notation for 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde?

The canonical SMILES for 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde is O=Cc1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)oc2c1.

What is the InChIKey of 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde?

The InChIKey is YKKPOIQOSUHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c29-21-2-1-3-22(30)25(21)26-20(27(37-32-26)16-5-6-16)14-35-19-9-17-11-33(12-18(17)10-19)28-31-23-7-4-15(13-34)8-24(23)36-28/h1-4,7-8,13,16-19H,5-6,9-12,14H2.

What are the key properties of 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde?

2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 538.43 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 142313128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).