(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate

C21H21F4NO4 — CID 170630566

IUPAC(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
SMILESO=C(CCCCCCCNC(=O)c1ccccc1O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H21F4NO4/c22-14-12-15(23)19(25)20(18(14)24)30-17(28)10-4-2-1-3-7-11-26-21(29)13-8-5-6-9-16(13)27/h5-6,8-9,12,27H,1-4,7,10-11H2,(H,26,29)
InChIKeyFPXXSPWYKJECLA-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.62
Rot. Bonds10

About (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate

(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate (PubChem CID 170630566) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
PubChem CID170630566
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
SMILESO=C(CCCCCCCNC(=O)c1ccccc1O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H21F4NO4/c22-14-12-15(23)19(25)20(18(14)24)30-17(28)10-4-2-1-3-7-11-26-21(29)13-8-5-6-9-16(13)27/h5-6,8-9,12,27H,1-4,7,10-11H2,(H,26,29)
InChIKeyFPXXSPWYKJECLA-UHFFFAOYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 167022462
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
2-hydroxy-N-(10-oxoundecyl)benzamide
CID 21335630
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
trimethylsilyl 8-[(2-fluorobenzoyl)amino]octanoate
CID 10760551
2-hydroxy-N-(11-nitroso-11-oxoundecyl)benzamide
CID 163501379
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
N-(10-aminodecyl)-2-hydroxybenzamide;hydrochloride
CID 10268368
disodium;ethanol;hydride;10-[(2-hydroxybenzoyl)amino]decanoic acid
CID 173066251

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate (CID 170630566) is (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate is O=C(CCCCCCCNC(=O)c1ccccc1O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate?
The InChIKey is FPXXSPWYKJECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO4/c22-14-12-15(23)19(25)20(18(14)24)30-17(28)10-4-2-1-3-7-11-26-21(29)13-8-5-6-9-16(13)27/h5-6,8-9,12,27H,1-4,7,10-11H2,(H,26,29).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate?
(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate has a molecular weight of 427.39 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate is sourced from PubChem (CID 170630566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).