12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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

C37H39ClF2IN7O4 — CID 162567826

About 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 162567826) has the molecular formula C37H39ClF2IN7O4 and a molecular weight of 846.12 g/mol. Its IUPAC name is 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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: 162567826
• Molecular Formula: C37H39ClF2IN7O4
• Molecular Weight: 846.12 g/mol
• Exact Mass: 845.18
• IUPAC Name: 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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: C=IC(F)(F)COc1nc2nc(n1)Nc1ccc(cc1)C(=O)NCC(C)(C)CN(C(=O)/C=C/c1ccccc1)CCCOc1ccc(cc1Cl)CN2
• InChI: InChI=1S/C37H39ClF2IN7O4/c1-36(2)22-43-32(50)27-12-14-28(15-13-27)44-34-45-33(46-35(47-34)52-24-37(39,40)41-3)42-21-26-10-16-30(29(38)20-26)51-19-7-18-48(23-36)31(49)17-11-25-8-5-4-6-9-25/h4-6,8-17,20H,3,7,18-19,21-24H2,1-2H3,(H,43,50)(H2,42,44,45,46,47)/b17-11+
• InChIKey: UDOKSFQEAORDCY-GZTJUZNOSA-N
• XLogP: 7.34
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 162567826) is 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 C=IC(F)(F)COc1nc2nc(n1)Nc1ccc(cc1)C(=O)NCC(C)(C)CN(C(=O)/C=C/c1ccccc1)CCCOc1ccc(cc1Cl)CN2.

What is the InChIKey of 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 UDOKSFQEAORDCY-GZTJUZNOSA-N. The full InChI is InChI=1S/C37H39ClF2IN7O4/c1-36(2)22-43-32(50)27-12-14-28(15-13-27)44-34-45-33(46-35(47-34)52-24-37(39,40)41-3)42-21-26-10-16-30(29(38)20-26)51-19-7-18-48(23-36)31(49)17-11-25-8-5-4-6-9-25/h4-6,8-17,20H,3,7,18-19,21-24H2,1-2H3,(H,43,50)(H2,42,44,45,46,47)/b17-11+.

What are the key properties of 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 846.12 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-5-[2,2-difluoro-2-(methylidene-λ3-iodanyl)ethoxy]-20,20-dimethyl-18-[(E)-3-phenylprop-2-enoyl]-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 162567826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).