(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

C39H58F5NO14 — CID 169018944

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 169018944) has the molecular formula C39H58F5NO14 and a molecular weight of 859.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 169018944
• Molecular Formula: C39H58F5NO14
• Molecular Weight: 859.88 g/mol
• Exact Mass: 859.38
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H58F5NO14/c1-36(2,3)57-27(48)12-17-53-22-39(23-54-18-13-28(49)58-37(4,5)6,24-55-19-14-29(50)59-38(7,8)9)45-25(46)10-15-51-20-21-52-16-11-26(47)56-35-33(43)31(41)30(40)32(42)34(35)44/h10-24H2,1-9H3,(H,45,46)
• InChIKey: VAUULVQGDRIJGK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 180.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.88
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (CID 169018944) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is VAUULVQGDRIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58F5NO14/c1-36(2,3)57-27(48)12-17-53-22-39(23-54-18-13-28(49)58-37(4,5)6,24-55-19-14-29(50)59-38(7,8)9)45-25(46)10-15-51-20-21-52-16-11-26(47)56-35-33(43)31(41)30(40)32(42)34(35)44/h10-24H2,1-9H3,(H,45,46).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 859.88 g/mol, XLogP of 5.20, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 169018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).