6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid

C21H10F5N3O3 — CID 137331352

IUPAC6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid
SMILESO=C(O)c1cccc2nc3c(/C=N/OCc4c(F)c(F)c(F)c(F)c4F)cccc3nc12
InChIInChI=1S/C21H10F5N3O3/c22-14-11(15(23)17(25)18(26)16(14)24)8-32-27-7-9-3-1-5-12-19(9)28-13-6-2-4-10(21(30)31)20(13)29-12/h1-7H,8H2,(H,30,31)/b27-7+
InChIKeyBGESJKJVJSPCAU-OAHLVZFQSA-N
MW447.32 g/mol
LogP4.73
Rot. Bonds5

About 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid

6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid (PubChem CID 137331352) has the molecular formula C21H10F5N3O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid
PubChem CID137331352
Molecular FormulaC21H10F5N3O3
Molecular Weight447.32 g/mol
Exact Mass447.06
IUPAC Name6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid
SMILESO=C(O)c1cccc2nc3c(/C=N/OCc4c(F)c(F)c(F)c(F)c4F)cccc3nc12
InChIInChI=1S/C21H10F5N3O3/c22-14-11(15(23)17(25)18(26)16(14)24)8-32-27-7-9-3-1-5-12-19(9)28-13-6-2-4-10(21(30)31)20(13)29-12/h1-7H,8H2,(H,30,31)/b27-7+
InChIKeyBGESJKJVJSPCAU-OAHLVZFQSA-N
XLogP4.73
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenol
CID 136663914
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
4-[(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenol
CID 136663915
6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
CID 56928077
diethyl phenazine-1,6-dicarboxylate
CID 71514835
1-(furan-2-yl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine
CID 171139142
5-[[(E)-(2-fluorophenyl)methylideneamino]oxymethyl]thiophene-2-carboxylic acid
CID 21082358
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
CID 118459567
4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]ethyl]phenol
CID 177409244
4-methoxycarbonylbenzo[a]phenazine-11-carboxylic acid
CID 11782518
ethyl 4-methyl-2-[[(Z)-(2-methylphenyl)methylideneamino]oxymethyl]quinoline-3-carboxylate
CID 7670532
2-(naphthalen-1-ylmethylideneamino)oxyacetic acid
CID 78953890

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid?
The IUPAC name of 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid (CID 137331352) is 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid.
What is the SMILES notation for 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid?
The canonical SMILES for 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid is O=C(O)c1cccc2nc3c(/C=N/OCc4c(F)c(F)c(F)c(F)c4F)cccc3nc12.
What is the InChIKey of 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid?
The InChIKey is BGESJKJVJSPCAU-OAHLVZFQSA-N. The full InChI is InChI=1S/C21H10F5N3O3/c22-14-11(15(23)17(25)18(26)16(14)24)8-32-27-7-9-3-1-5-12-19(9)28-13-6-2-4-10(21(30)31)20(13)29-12/h1-7H,8H2,(H,30,31)/b27-7+.
What are the key properties of 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid?
6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid has a molecular weight of 447.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenazine-1-carboxylic acid is sourced from PubChem (CID 137331352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).