(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate

C29H42F5NO4 — CID 169217790

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate
SMILESCC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C29H42F5NO4/c1-21(18-19-23(38)39-29-27(33)25(31)24(30)26(32)28(29)34)35-22(37)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-36/h20-21H,2-19H2,1H3,(H,35,37)
InChIKeyDNJMSRGYNNHSRI-UHFFFAOYSA-N
MW563.65 g/mol
LogP8.01
Rot. Bonds22

About (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate

(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate (PubChem CID 169217790) has the molecular formula C29H42F5NO4 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate
PubChem CID169217790
Molecular FormulaC29H42F5NO4
Molecular Weight563.65 g/mol
Exact Mass563.30
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate
SMILESCC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C29H42F5NO4/c1-21(18-19-23(38)39-29-27(33)25(31)24(30)26(32)28(29)34)35-22(37)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-36/h20-21H,2-19H2,1H3,(H,35,37)
InChIKeyDNJMSRGYNNHSRI-UHFFFAOYSA-N
XLogP8.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate (CID 169217790) is (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate is CC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)CCCCCCCCCCCCCCCCC=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate?
The InChIKey is DNJMSRGYNNHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F5NO4/c1-21(18-19-23(38)39-29-27(33)25(31)24(30)26(32)28(29)34)35-22(37)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-36/h20-21H,2-19H2,1H3,(H,35,37).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate?
(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate has a molecular weight of 563.65 g/mol, XLogP of 8.01, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate is sourced from PubChem (CID 169217790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).