N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide

C23H25F3N2O4 — CID 57414468

IUPACN-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)20-5-1-19(2-6-20)15-32-28-14-17-3-7-21(8-4-17)31-16-22(29)27-13-18-9-11-30-12-10-18/h1-8,14,18H,9-13,15-16H2,(H,27,29)/b28-14+
InChIKeyDQBHVCIBZSRPHB-CCVNUDIWSA-N
MW450.46 g/mol
LogP4.18
Rot. Bonds9

About N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide

N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide (PubChem CID 57414468) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide
PubChem CID57414468
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC NameN-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)20-5-1-19(2-6-20)15-32-28-14-17-3-7-21(8-4-17)31-16-22(29)27-13-18-9-11-30-12-10-18/h1-8,14,18H,9-13,15-16H2,(H,27,29)/b28-14+
InChIKeyDQBHVCIBZSRPHB-CCVNUDIWSA-N
XLogP4.18
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide?
The IUPAC name of N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide (CID 57414468) is N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide is O=C(COc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide?
The InChIKey is DQBHVCIBZSRPHB-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c24-23(25,26)20-5-1-19(2-6-20)15-32-28-14-17-3-7-21(8-4-17)31-16-22(29)27-13-18-9-11-30-12-10-18/h1-8,14,18H,9-13,15-16H2,(H,27,29)/b28-14+.
What are the key properties of N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide?
N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide has a molecular weight of 450.46 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]acetamide is sourced from PubChem (CID 57414468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).