(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride

C26H32FNO4 — CID 22962759

IUPAC(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OC2CCC(Oc3ccc(/C(F)=N/OC)cc3)CC2)c(C)c1
InChIInChI=1S/C26H32FNO4/c1-5-6-15-30-24-16-18(2)25(19(3)17-24)32-23-13-11-22(12-14-23)31-21-9-7-20(8-10-21)26(27)28-29-4/h5-10,16-17,22-23H,11-15H2,1-4H3/b6-5+,28-26-
InChIKeyYATDKWMNSQZPIM-SCKHZXTGSA-N
MW441.54 g/mol
LogP6.30
Rot. Bonds9

About (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride

(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride (PubChem CID 22962759) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride.

Molecular Properties

Compound Name(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride
PubChem CID22962759
Molecular FormulaC26H32FNO4
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OC2CCC(Oc3ccc(/C(F)=N/OC)cc3)CC2)c(C)c1
InChIInChI=1S/C26H32FNO4/c1-5-6-15-30-24-16-18(2)25(19(3)17-24)32-23-13-11-22(12-14-23)31-21-9-7-20(8-10-21)26(27)28-29-4/h5-10,16-17,22-23H,11-15H2,1-4H3/b6-5+,28-26-
InChIKeyYATDKWMNSQZPIM-SCKHZXTGSA-N
XLogP6.30
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277
(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxypropan-2-imine
CID 22962530
1-[4-[[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]cyclohexyl]methoxy]phenyl]-N-methoxyethanimine
CID 157432472
1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine
CID 158381363
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine
CID 90866617
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
CID 90814844

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride?
The IUPAC name of (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride (CID 22962759) is (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride.
What is the SMILES notation for (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride?
The canonical SMILES for (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride is C/C=C/COc1cc(C)c(OC2CCC(Oc3ccc(/C(F)=N/OC)cc3)CC2)c(C)c1.
What is the InChIKey of (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride?
The InChIKey is YATDKWMNSQZPIM-SCKHZXTGSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-5-6-15-30-24-16-18(2)25(19(3)17-24)32-23-13-11-22(12-14-23)31-21-9-7-20(8-10-21)26(27)28-29-4/h5-10,16-17,22-23H,11-15H2,1-4H3/b6-5+,28-26-.
What are the key properties of (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride?
(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride has a molecular weight of 441.54 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride is sourced from PubChem (CID 22962759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).