[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

C51H36F34N2O6 — CID 89291203

About [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 89291203) has the molecular formula C51H36F34N2O6 and a molecular weight of 1418.79 g/mol. Its IUPAC name is [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
• PubChem CID: 89291203
• Molecular Formula: C51H36F34N2O6
• Molecular Weight: 1418.79 g/mol
• Exact Mass: 1418.20
• IUPAC Name: [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(Cc2ccc(NC(=O)Oc3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3CO)cc2)cc1)Oc1ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO
• InChI: InChI=1S/C51H36F34N2O6/c52-36(53,38(56,57)40(60,61)42(64,65)44(68,69)46(72,73)48(76,77)50(80,81)82)17-1-3-24-9-15-32(28(20-24)22-88)92-34(90)86-30-11-5-26(6-12-30)19-27-7-13-31(14-8-27)87-35(91)93-33-16-10-25(21-29(33)23-89)4-2-18-37(54,55)39(58,59)41(62,63)43(66,67)45(70,71)47(74,75)49(78,79)51(83,84)85/h5-16,20-21,88-89H,1-4,17-19,22-23H2,(H,86,90)(H,87,91)
• InChIKey: RLXMBDUOIVMYJA-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.79
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The IUPAC name of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (CID 89291203) is [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

What is the SMILES notation for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The canonical SMILES for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is O=C(Nc1ccc(Cc2ccc(NC(=O)Oc3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3CO)cc2)cc1)Oc1ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO.

What is the InChIKey of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The InChIKey is RLXMBDUOIVMYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F34N2O6/c52-36(53,38(56,57)40(60,61)42(64,65)44(68,69)46(72,73)48(76,77)50(80,81)82)17-1-3-24-9-15-32(28(20-24)22-88)92-34(90)86-30-11-5-26(6-12-30)19-27-7-13-31(14-8-27)87-35(91)93-33-16-10-25(21-29(33)23-89)4-2-18-37(54,55)39(58,59)41(62,63)43(66,67)45(70,71)47(74,75)49(78,79)51(83,84)85/h5-16,20-21,88-89H,1-4,17-19,22-23H2,(H,86,90)(H,87,91).

What are the key properties of [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 1418.79 g/mol, XLogP of 18.15, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenyl] N-[4-[[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-(hydroxymethyl)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 89291203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).