(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C45H54F5NO11 — CID 51341052

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOc1ccc(C(NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H54F5NO11/c1-53-37-14-12-36(13-15-37)45(34-8-4-2-5-9-34,35-10-6-3-7-11-35)51-17-19-55-21-23-57-25-27-59-29-31-61-33-32-60-30-28-58-26-24-56-22-20-54-18-16-38(52)62-44-42(49)40(47)39(46)41(48)43(44)50/h2-15,51H,16-33H2,1H3
InChIKeyTVTGFNDFICVUJN-UHFFFAOYSA-N
MW879.91 g/mol
LogP6.40
Rot. Bonds33

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 51341052) has the molecular formula C45H54F5NO11 and a molecular weight of 879.91 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID51341052
Molecular FormulaC45H54F5NO11
Molecular Weight879.91 g/mol
Exact Mass879.36
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOc1ccc(C(NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H54F5NO11/c1-53-37-14-12-36(13-15-37)45(34-8-4-2-5-9-34,35-10-6-3-7-11-35)51-17-19-55-21-23-57-25-27-59-29-31-61-33-32-60-30-28-58-26-24-56-22-20-54-18-16-38(52)62-44-42(49)40(47)39(46)41(48)43(44)50/h2-15,51H,16-33H2,1H3
InChIKeyTVTGFNDFICVUJN-UHFFFAOYSA-N
XLogP6.40
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.91
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 51341052) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1ccc(C(NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is TVTGFNDFICVUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F5NO11/c1-53-37-14-12-36(13-15-37)45(34-8-4-2-5-9-34,35-10-6-3-7-11-35)51-17-19-55-21-23-57-25-27-59-29-31-61-33-32-60-30-28-58-26-24-56-22-20-54-18-16-38(52)62-44-42(49)40(47)39(46)41(48)43(44)50/h2-15,51H,16-33H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 879.91 g/mol, XLogP of 6.40, 33 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 51341052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).