prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate

C32H37ClF3N7O5 — CID 144682164

About prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate

prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate (PubChem CID 144682164) has the molecular formula C32H37ClF3N7O5 and a molecular weight of 692.14 g/mol. Its IUPAC name is prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate.

Molecular Properties

• Compound Name: prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate
• PubChem CID: 144682164
• Molecular Formula: C32H37ClF3N7O5
• Molecular Weight: 692.14 g/mol
• Exact Mass: 691.25
• IUPAC Name: prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate
• SMILES: C#CCOC(=O)N1CCCOc2ccc(cc2Cl)C/N=C2/NC(OCC(F)(F)F)=NC(Nc3ccc(cc3)C(=O)NCC(C)(C)C1)N2C
• InChI: InChI=1S/C32H37ClF3N7O5/c1-5-14-47-30(45)43-13-6-15-46-25-12-7-21(16-24(25)33)17-37-27-40-29(48-20-32(34,35)36)41-28(42(27)4)39-23-10-8-22(9-11-23)26(44)38-18-31(2,3)19-43/h1,7-12,16,28,39H,6,13-15,17-20H2,2-4H3,(H,38,44)(H,37,40,41)
• InChIKey: BNYBRIGTVPVJSN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 129.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.14
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate?

The IUPAC name of prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate (CID 144682164) is prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate.

What is the SMILES notation for prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate?

The canonical SMILES for prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate is C#CCOC(=O)N1CCCOc2ccc(cc2Cl)C/N=C2/NC(OCC(F)(F)F)=NC(Nc3ccc(cc3)C(=O)NCC(C)(C)C1)N2C.

What is the InChIKey of prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate?

The InChIKey is BNYBRIGTVPVJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N7O5/c1-5-14-47-30(45)43-13-6-15-46-25-12-7-21(16-24(25)33)17-37-27-40-29(48-20-32(34,35)36)41-28(42(27)4)39-23-10-8-22(9-11-23)26(44)38-18-31(2,3)19-43/h1,7-12,16,28,39H,6,13-15,17-20H2,2-4H3,(H,38,44)(H,37,40,41).

What are the key properties of prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate?

prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate has a molecular weight of 692.14 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 12-chloro-20,20,31-trimethyl-23-oxo-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),4,7,10,12,24,27,29-octaene-18-carboxylate is sourced from PubChem (CID 144682164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).