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

C16H14FN3O5 — CID 3589089

IUPACN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccccc2F)c1O
InChIInChI=1S/C16H14FN3O5/c1-2-25-14-8-11(20(23)24)7-10(15(14)21)9-18-19-16(22)12-5-3-4-6-13(12)17/h3-9,21H,2H2,1H3,(H,19,22)
InChIKeyATMVULPOERCOFS-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.60
Rot. Bonds6

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

N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide (PubChem CID 3589089) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide
PubChem CID3589089
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccccc2F)c1O
InChIInChI=1S/C16H14FN3O5/c1-2-25-14-8-11(20(23)24)7-10(15(14)21)9-18-19-16(22)12-5-3-4-6-13(12)17/h3-9,21H,2H2,1H3,(H,19,22)
InChIKeyATMVULPOERCOFS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide?
The IUPAC name of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide (CID 3589089) is N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide?
The canonical SMILES for N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide is CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccccc2F)c1O.
What is the InChIKey of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide?
The InChIKey is ATMVULPOERCOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-2-25-14-8-11(20(23)24)7-10(15(14)21)9-18-19-16(22)12-5-3-4-6-13(12)17/h3-9,21H,2H2,1H3,(H,19,22).
What are the key properties of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide?
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-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-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 3589089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).