1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one

C19H20N2O5 — CID 75108370

IUPAC1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one
SMILESCCCCC(CC(=O)c1ccc(O)cc1)=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-2-3-4-15(13-19(23)14-5-9-17(22)10-6-14)20-26-18-11-7-16(8-12-18)21(24)25/h5-12,22H,2-4,13H2,1H3
InChIKeyXIQNEWBEHWPHQZ-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.50
Rot. Bonds9

About 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one

1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one (PubChem CID 75108370) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one
PubChem CID75108370
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one
SMILESCCCCC(CC(=O)c1ccc(O)cc1)=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-2-3-4-15(13-19(23)14-5-9-17(22)10-6-14)20-26-18-11-7-16(8-12-18)21(24)25/h5-12,22H,2-4,13H2,1H3
InChIKeyXIQNEWBEHWPHQZ-UHFFFAOYSA-N
XLogP4.50
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one (CID 75108370) is 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one is CCCCC(CC(=O)c1ccc(O)cc1)=NOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one?
The InChIKey is XIQNEWBEHWPHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-3-4-15(13-19(23)14-5-9-17(22)10-6-14)20-26-18-11-7-16(8-12-18)21(24)25/h5-12,22H,2-4,13H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one?
1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one has a molecular weight of 356.38 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(4-nitrophenoxy)iminoheptan-1-one is sourced from PubChem (CID 75108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).