[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate

C37H22F29NO6 — CID 59211346

IUPAC[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate
SMILESCC(CC1C(=O)N(c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)C1C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)cc1
InChIInChI=1S/C37H22F29NO6/c1-13(15-4-8-17(9-5-15)72-22(70)25(39,40)28(45,46)31(51,52)30(49,50)27(43,44)24(3,38)36(61,62)63)12-19-14(2)20(68)67(21(19)69)16-6-10-18(11-7-16)73-23(71)26(41,42)29(47,48)32(53,54)33(55,56)34(57,58)35(59,60)37(64,65)66/h4-11,13-14,19H,12H2,1-3H3
InChIKeyJTOJLMLYMUQHTN-UHFFFAOYSA-N
MW1127.53 g/mol
LogP12.66
Rot. Bonds18

About [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate

[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate (PubChem CID 59211346) has the molecular formula C37H22F29NO6 and a molecular weight of 1127.53 g/mol. Its IUPAC name is [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate.

Molecular Properties

Compound Name[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate
PubChem CID59211346
Molecular FormulaC37H22F29NO6
Molecular Weight1127.53 g/mol
Exact Mass1127.10
IUPAC Name[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate
SMILESCC(CC1C(=O)N(c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)C1C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)cc1
InChIInChI=1S/C37H22F29NO6/c1-13(15-4-8-17(9-5-15)72-22(70)25(39,40)28(45,46)31(51,52)30(49,50)27(43,44)24(3,38)36(61,62)63)12-19-14(2)20(68)67(21(19)69)16-6-10-18(11-7-16)73-23(71)26(41,42)29(47,48)32(53,54)33(55,56)34(57,58)35(59,60)37(64,65)66/h4-11,13-14,19H,12H2,1-3H3
InChIKeyJTOJLMLYMUQHTN-UHFFFAOYSA-N
XLogP12.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.53
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate?
The IUPAC name of [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate (CID 59211346) is [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate.
What is the SMILES notation for [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate?
The canonical SMILES for [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate is CC(CC1C(=O)N(c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)C1C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate?
The InChIKey is JTOJLMLYMUQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F29NO6/c1-13(15-4-8-17(9-5-15)72-22(70)25(39,40)28(45,46)31(51,52)30(49,50)27(43,44)24(3,38)36(61,62)63)12-19-14(2)20(68)67(21(19)69)16-6-10-18(11-7-16)73-23(71)26(41,42)29(47,48)32(53,54)33(55,56)34(57,58)35(59,60)37(64,65)66/h4-11,13-14,19H,12H2,1-3H3.
What are the key properties of [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate?
[4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate has a molecular weight of 1127.53 g/mol, XLogP of 12.66, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-methyl-2,5-dioxo-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)phenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoate is sourced from PubChem (CID 59211346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).