16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C26H27Cl4NO4 — CID 176792321

About 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792321) has the molecular formula C26H27Cl4NO4 and a molecular weight of 559.32 g/mol. Its IUPAC name is 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792321
• Molecular Formula: C26H27Cl4NO4
• Molecular Weight: 559.32 g/mol
• Exact Mass: 557.07
• IUPAC Name: 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1OCCCCCCCl)C(C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C26H27Cl4NO4/c1-32-20-7-6-17-12-19-18-14-22-21(34-15-35-22)13-16(18)8-10-31(19)25(26(28,29)30)23(17)24(20)33-11-5-3-2-4-9-27/h6-7,12-14,25H,2-5,8-11,15H2,1H3
• InChIKey: ZNYGNFKREVLXOB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.32
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792321) is 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OCCCCCCCl)C(C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is ZNYGNFKREVLXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl4NO4/c1-32-20-7-6-17-12-19-18-14-22-21(34-15-35-22)13-16(18)8-10-31(19)25(26(28,29)30)23(17)24(20)33-11-5-3-2-4-9-27/h6-7,12-14,25H,2-5,8-11,15H2,1H3.

What are the key properties of 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 559.32 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).