12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one

C34H35ClF3N7O5 — CID 123807218

About 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one

12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one (PubChem CID 123807218) has the molecular formula C34H35ClF3N7O5 and a molecular weight of 714.15 g/mol. Its IUPAC name is 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one.

Molecular Properties

• Compound Name: 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one
• PubChem CID: 123807218
• Molecular Formula: C34H35ClF3N7O5
• Molecular Weight: 714.15 g/mol
• Exact Mass: 713.23
• IUPAC Name: 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one
• SMILES: CC1(C)CNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(c(Cl)c2)OCCCN(C(=O)C=Cc2ccco2)C1
• InChI: InChI=1S/C34H35ClF3N7O5/c1-33(2)19-40-29(47)23-7-9-24(10-8-23)41-31-42-30(43-32(44-31)50-21-34(36,37)38)39-18-22-6-12-27(26(35)17-22)49-16-4-14-45(20-33)28(46)13-11-25-5-3-15-48-25/h3,5-13,15,17H,4,14,16,18-21H2,1-2H3,(H,40,47)(H2,39,41,42,43,44)
• InChIKey: XHHKNKPDPXAHBD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one?

The IUPAC name of 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one (CID 123807218) is 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one.

What is the SMILES notation for 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one?

The canonical SMILES for 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one is CC1(C)CNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(c(Cl)c2)OCCCN(C(=O)C=Cc2ccco2)C1.

What is the InChIKey of 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one?

The InChIKey is XHHKNKPDPXAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N7O5/c1-33(2)19-40-29(47)23-7-9-24(10-8-23)41-31-42-30(43-32(44-31)50-21-34(36,37)38)39-18-22-6-12-27(26(35)17-22)49-16-4-14-45(20-33)28(46)13-11-25-5-3-15-48-25/h3,5-13,15,17H,4,14,16,18-21H2,1-2H3,(H,40,47)(H2,39,41,42,43,44).

What are the key properties of 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one?

12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one has a molecular weight of 714.15 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-18-[3-(furan-2-yl)prop-2-enoyl]-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one is sourced from PubChem (CID 123807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).