5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine

C21H24FNO3 — CID 139608587

IUPAC5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
SMILESCON=CC=CC(C)(C)COCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H24FNO3/c1-21(2,12-7-13-23-24-3)16-25-15-17-10-11-19(22)20(14-17)26-18-8-5-4-6-9-18/h4-14H,15-16H2,1-3H3
InChIKeyFLHBHRUFKVCNNW-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.35
Rot. Bonds9

About 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine

5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine (PubChem CID 139608587) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine.

Molecular Properties

Compound Name5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
PubChem CID139608587
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
SMILESCON=CC=CC(C)(C)COCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H24FNO3/c1-21(2,12-7-13-23-24-3)16-25-15-17-10-11-19(22)20(14-17)26-18-8-5-4-6-9-18/h4-14H,15-16H2,1-3H3
InChIKeyFLHBHRUFKVCNNW-UHFFFAOYSA-N
XLogP5.35
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate
CID 139608607
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine?
The IUPAC name of 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine (CID 139608587) is 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine.
What is the SMILES notation for 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine?
The canonical SMILES for 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine is CON=CC=CC(C)(C)COCc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine?
The InChIKey is FLHBHRUFKVCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-21(2,12-7-13-23-24-3)16-25-15-17-10-11-19(22)20(14-17)26-18-8-5-4-6-9-18/h4-14H,15-16H2,1-3H3.
What are the key properties of 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine?
5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine has a molecular weight of 357.43 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine is sourced from PubChem (CID 139608587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).