ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate

C43H48F19NO6Si — CID 23789258

About ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate

ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate (PubChem CID 23789258) has the molecular formula C43H48F19NO6Si and a molecular weight of 1063.91 g/mol. Its IUPAC name is ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate
• PubChem CID: 23789258
• Molecular Formula: C43H48F19NO6Si
• Molecular Weight: 1063.91 g/mol
• Exact Mass: 1063.29
• IUPAC Name: ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate
• SMILES: CCOC(=O)/C=C(C)/C=C/C[C@H](C)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C43H48F19NO6Si/c1-8-66-33(64)22-26(6)10-9-11-27(7)34(69-35(65)63-32-17-14-29(44)23-31(32)45)28-12-15-30(16-13-28)67-19-20-68-70(24(2)3,25(4)5)21-18-36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)42(58,59)43(60,61)62/h9-10,12-17,22-25,27,34H,8,11,18-21H2,1-7H3,(H,63,65)/b10-9+,26-22+/t27-,34-/m0/s1
• InChIKey: YDPOFVVBWBPJTO-ONMYGKGKSA-N
• XLogP: 14.91
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.91
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate (CID 23789258) is ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C[C@H](C)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1.

What is the InChIKey of ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate?

The InChIKey is YDPOFVVBWBPJTO-ONMYGKGKSA-N. The full InChI is InChI=1S/C43H48F19NO6Si/c1-8-66-33(64)22-26(6)10-9-11-27(7)34(69-35(65)63-32-17-14-29(44)23-31(32)45)28-12-15-30(16-13-28)67-19-20-68-70(24(2)3,25(4)5)21-18-36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)42(58,59)43(60,61)62/h9-10,12-17,22-25,27,34H,8,11,18-21H2,1-7H3,(H,63,65)/b10-9+,26-22+/t27-,34-/m0/s1.

What are the key properties of ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate?

ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate has a molecular weight of 1063.91 g/mol, XLogP of 14.91, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate is sourced from PubChem (CID 23789258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).