[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate

C16H13FN2O4 — CID 169229971

IUPAC[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate
SMILESCC/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4/c1-2-15(11-3-7-13(17)8-4-11)18-23-16(20)12-5-9-14(10-6-12)19(21)22/h3-10H,2H2,1H3/b18-15+
InChIKeyYBPGBEZUEBLTBX-OBGWFSINSA-N
MW316.29 g/mol
LogP3.70
Rot. Bonds5

About [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate

[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate (PubChem CID 169229971) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate
PubChem CID169229971
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate
SMILESCC/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4/c1-2-15(11-3-7-13(17)8-4-11)18-23-16(20)12-5-9-14(10-6-12)19(21)22/h3-10H,2H2,1H3/b18-15+
InChIKeyYBPGBEZUEBLTBX-OBGWFSINSA-N
XLogP3.70
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate?
The IUPAC name of [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate (CID 169229971) is [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate is CC/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate?
The InChIKey is YBPGBEZUEBLTBX-OBGWFSINSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-2-15(11-3-7-13(17)8-4-11)18-23-16(20)12-5-9-14(10-6-12)19(21)22/h3-10H,2H2,1H3/b18-15+.
What are the key properties of [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate?
[(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate has a molecular weight of 316.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluorophenyl)propylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 169229971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).