[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate

C19H14BrF5N2O4 — CID 6106265

IUPAC[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N\N(C(C)=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)cc1OC(C)=O
InChIInChI=1S/C19H14BrF5N2O4/c1-4-30-12-5-10(11(20)6-13(12)31-9(3)29)7-26-27(8(2)28)19-17(24)15(22)14(21)16(23)18(19)25/h5-7H,4H2,1-3H3/b26-7-
InChIKeyNEIMZPSIHBRHHY-FFFWXYFFSA-N
MW509.23 g/mol
LogP4.86
Rot. Bonds6

About [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate

[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate (PubChem CID 6106265) has the molecular formula C19H14BrF5N2O4 and a molecular weight of 509.23 g/mol. Its IUPAC name is [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate
PubChem CID6106265
Molecular FormulaC19H14BrF5N2O4
Molecular Weight509.23 g/mol
Exact Mass508.01
IUPAC Name[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N\N(C(C)=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)cc1OC(C)=O
InChIInChI=1S/C19H14BrF5N2O4/c1-4-30-12-5-10(11(20)6-13(12)31-9(3)29)7-26-27(8(2)28)19-17(24)15(22)14(21)16(23)18(19)25/h5-7H,4H2,1-3H3/b26-7-
InChIKeyNEIMZPSIHBRHHY-FFFWXYFFSA-N
XLogP4.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate (CID 6106265) is [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate is CCOc1cc(/C=N\N(C(C)=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)cc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate?
The InChIKey is NEIMZPSIHBRHHY-FFFWXYFFSA-N. The full InChI is InChI=1S/C19H14BrF5N2O4/c1-4-30-12-5-10(11(20)6-13(12)31-9(3)29)7-26-27(8(2)28)19-17(24)15(22)14(21)16(23)18(19)25/h5-7H,4H2,1-3H3/b26-7-.
What are the key properties of [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate?
[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate has a molecular weight of 509.23 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate is sourced from PubChem (CID 6106265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).