2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C16H14FN3O6 — CID 135557635

IUPAC2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14FN3O6/c1-25-14-6-10(5-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-3-11(17)7-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+
InChIKeyPKSKTCFYTHTAFV-QGMBQPNBSA-N
MW363.30 g/mol
LogP1.98
Rot. Bonds7

About 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135557635) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135557635
Molecular FormulaC16H14FN3O6
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14FN3O6/c1-25-14-6-10(5-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-3-11(17)7-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+
InChIKeyPKSKTCFYTHTAFV-QGMBQPNBSA-N
XLogP1.98
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135557635) is 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2cccc(F)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is PKSKTCFYTHTAFV-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H14FN3O6/c1-25-14-6-10(5-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-3-11(17)7-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+.
What are the key properties of 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 363.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).