(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate

C27H12F15NO6 — CID 90041039

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
SMILESO=C(CCN(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H12F15NO6/c28-10-13(31)19(37)25(20(38)14(10)32)47-7(44)1-4-43(5-2-8(45)48-26-21(39)15(33)11(29)16(34)22(26)40)6-3-9(46)49-27-23(41)17(35)12(30)18(36)24(27)42/h1-6H2
InChIKeySNVWVZUJRPOVPH-UHFFFAOYSA-N
MW731.36 g/mol
LogP6.36
Rot. Bonds12

About (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate (PubChem CID 90041039) has the molecular formula C27H12F15NO6 and a molecular weight of 731.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
PubChem CID90041039
Molecular FormulaC27H12F15NO6
Molecular Weight731.36 g/mol
Exact Mass731.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
SMILESO=C(CCN(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H12F15NO6/c28-10-13(31)19(37)25(20(38)14(10)32)47-7(44)1-4-43(5-2-8(45)48-26-21(39)15(33)11(29)16(34)22(26)40)6-3-9(46)49-27-23(41)17(35)12(30)18(36)24(27)42/h1-6H2
InChIKeySNVWVZUJRPOVPH-UHFFFAOYSA-N
XLogP6.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.36
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate (CID 90041039) is (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate is O=C(CCN(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate?
The InChIKey is SNVWVZUJRPOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F15NO6/c28-10-13(31)19(37)25(20(38)14(10)32)47-7(44)1-4-43(5-2-8(45)48-26-21(39)15(33)11(29)16(34)22(26)40)6-3-9(46)49-27-23(41)17(35)12(30)18(36)24(27)42/h1-6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate has a molecular weight of 731.36 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate is sourced from PubChem (CID 90041039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).