4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H19Cl3N4O2 — CID 4084371

About 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 4084371) has the molecular formula C26H19Cl3N4O2 and a molecular weight of 525.82 g/mol. Its IUPAC name is 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 4084371
• Molecular Formula: C26H19Cl3N4O2
• Molecular Weight: 525.82 g/mol
• Exact Mass: 524.06
• IUPAC Name: 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(Cl)cc2Cl)n2nc(C)nc2N3)cc1
• InChI: InChI=1S/C26H19Cl3N4O2/c1-13-30-26-31-23-19-11-15(27)6-10-21(19)35-25(14-3-7-17(34-2)8-4-14)22(23)24(33(26)32-13)18-9-5-16(28)12-20(18)29/h3-12,24-25H,1-2H3,(H,30,31,32)
• InChIKey: OMUGHEHYRBDWAE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 4084371) is 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(Cl)cc2Cl)n2nc(C)nc2N3)cc1.

What is the InChIKey of 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is OMUGHEHYRBDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N4O2/c1-13-30-26-31-23-19-11-15(27)6-10-21(19)35-25(14-3-7-17(34-2)8-4-14)22(23)24(33(26)32-13)18-9-5-16(28)12-20(18)29/h3-12,24-25H,1-2H3,(H,30,31,32).

What are the key properties of 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 525.82 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-11-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-14-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 4084371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).