(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate

C21H20F5NO4 — CID 22096238

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO4/c1-2-3-9-14(10-27(12-28)30-11-13-7-5-4-6-8-13)21(29)31-20-18(25)16(23)15(22)17(24)19(20)26/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyFPQDPGPRQDPIDT-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.68
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate

(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate (PubChem CID 22096238) has the molecular formula C21H20F5NO4 and a molecular weight of 445.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
PubChem CID22096238
Molecular FormulaC21H20F5NO4
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO4/c1-2-3-9-14(10-27(12-28)30-11-13-7-5-4-6-8-13)21(29)31-20-18(25)16(23)15(22)17(24)19(20)26/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyFPQDPGPRQDPIDT-UHFFFAOYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304
N-(3,3-dimethyl-1-oxo-1-pyridin-2-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 22733599
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
N-pentyl-N-phenylmethoxyformamide
CID 88956477
N-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 20752860
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 118225866
benzyl 2-butylhexanoate
CID 175287311
(3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid
CID 88923317
[6-[[5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
CID 90688847

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate (CID 22096238) is (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate is CCCCC(CN(C=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate?
The InChIKey is FPQDPGPRQDPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO4/c1-2-3-9-14(10-27(12-28)30-11-13-7-5-4-6-8-13)21(29)31-20-18(25)16(23)15(22)17(24)19(20)26/h4-8,12,14H,2-3,9-11H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate?
(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate has a molecular weight of 445.38 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate is sourced from PubChem (CID 22096238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).