N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide

C16H14FN3O5 — CID 135644145

IUPACN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C16H14FN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/b18-9-
InChIKeyZDCAJARGHKEMKA-NVMNQCDNSA-N
MW347.30 g/mol
LogP2.60
Rot. Bonds6

About N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide

N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide (PubChem CID 135644145) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
PubChem CID135644145
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C16H14FN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/b18-9-
InChIKeyZDCAJARGHKEMKA-NVMNQCDNSA-N
XLogP2.60
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
N'-{3-ethoxy-2-hydroxy-5-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489041
(E)-N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 135683907
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479471
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
(Z)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779769
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide (CID 135644145) is N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide is CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(F)cc2)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The InChIKey is ZDCAJARGHKEMKA-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-2-25-14-8-13(20(23)24)7-11(15(14)21)9-18-19-16(22)10-3-5-12(17)6-4-10/h3-9,21H,2H2,1H3,(H,19,22)/b18-9-.
What are the key properties of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide has a molecular weight of 347.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 135644145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).