[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate

C38H31F17O8 — CID 102345272

About [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate

[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate (PubChem CID 102345272) has the molecular formula C38H31F17O8 and a molecular weight of 938.62 g/mol. Its IUPAC name is [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate
• PubChem CID: 102345272
• Molecular Formula: C38H31F17O8
• Molecular Weight: 938.62 g/mol
• Exact Mass: 938.17
• IUPAC Name: [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate
• SMILES: CCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O[C@@H](C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C38H31F17O8/c1-3-4-5-19-59-24-10-6-22(7-11-24)29(57)62-26-12-8-23(9-13-26)30(58)63-27-16-14-25(15-17-27)61-21(2)28(56)60-20-18-31(39,40)32(41,42)33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)55/h6-17,21H,3-5,18-20H2,1-2H3/t21-/m0/s1
• InChIKey: RPRIREPCEAOZEU-NRFANRHFSA-N
• XLogP: 11.40
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.62
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate?

The IUPAC name of [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate (CID 102345272) is [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate.

What is the SMILES notation for [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate?

The canonical SMILES for [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(O[C@@H](C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate?

The InChIKey is RPRIREPCEAOZEU-NRFANRHFSA-N. The full InChI is InChI=1S/C38H31F17O8/c1-3-4-5-19-59-24-10-6-22(7-11-24)29(57)62-26-12-8-23(9-13-26)30(58)63-27-16-14-25(15-17-27)61-21(2)28(56)60-20-18-31(39,40)32(41,42)33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)55/h6-17,21H,3-5,18-20H2,1-2H3/t21-/m0/s1.

What are the key properties of [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate?

[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate has a molecular weight of 938.62 g/mol, XLogP of 11.40, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate is sourced from PubChem (CID 102345272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).