N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine

C19H23FN2O2 — CID 155313365

IUPACN-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1N=C=O)OC(C)C
InChIInChI=1S/C19H23FN2O2/c1-7-14(8-18(21-6)24-13(4)5)17-10-15(20)9-16(12(2)3)19(17)22-11-23/h7-10,12-13H,6H2,1-5H3/b14-7+,18-8+
InChIKeyOUYYBMFVQTURJU-ZDNWFZDKSA-N
MW330.40 g/mol
LogP5.29
Rot. Bonds7

About N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine

N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine (PubChem CID 155313365) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine
PubChem CID155313365
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC NameN-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1N=C=O)OC(C)C
InChIInChI=1S/C19H23FN2O2/c1-7-14(8-18(21-6)24-13(4)5)17-10-15(20)9-16(12(2)3)19(17)22-11-23/h7-10,12-13H,6H2,1-5H3/b14-7+,18-8+
InChIKeyOUYYBMFVQTURJU-ZDNWFZDKSA-N
XLogP5.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine (CID 155313365) is N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine is C=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1N=C=O)OC(C)C.
What is the InChIKey of N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine?
The InChIKey is OUYYBMFVQTURJU-ZDNWFZDKSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-7-14(8-18(21-6)24-13(4)5)17-10-15(20)9-16(12(2)3)19(17)22-11-23/h7-10,12-13H,6H2,1-5H3/b14-7+,18-8+.
What are the key properties of N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine?
N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine has a molecular weight of 330.40 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine is sourced from PubChem (CID 155313365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).