9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate

C19H23F4N3O2 — CID 176671586

IUPAC9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCc1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C19H23F4N3O2/c1-12(2)19(27)28-11-9-7-5-3-4-6-8-10-13-14(20)16(22)18(25-26-24)17(23)15(13)21/h1,3-11H2,2H3
InChIKeyZWTZPURQEPGXOY-UHFFFAOYSA-N
MW401.40 g/mol
LogP6.58
Rot. Bonds12

About 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate

9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate (PubChem CID 176671586) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate
PubChem CID176671586
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCc1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C19H23F4N3O2/c1-12(2)19(27)28-11-9-7-5-3-4-6-8-10-13-14(20)16(22)18(25-26-24)17(23)15(13)21/h1,3-11H2,2H3
InChIKeyZWTZPURQEPGXOY-UHFFFAOYSA-N
XLogP6.58
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium
CID 132938447
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
1-fluorotridecane;octyl 2-methylprop-2-enoate
CID 175549993
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate?
The IUPAC name of 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate (CID 176671586) is 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate.
What is the SMILES notation for 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate?
The canonical SMILES for 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCc1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate?
The InChIKey is ZWTZPURQEPGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-12(2)19(27)28-11-9-7-5-3-4-6-8-10-13-14(20)16(22)18(25-26-24)17(23)15(13)21/h1,3-11H2,2H3.
What are the key properties of 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate?
9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate has a molecular weight of 401.40 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate is sourced from PubChem (CID 176671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).