2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide

C30H33FN2O4 — CID 57414858

IUPAC2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1cc(/C(Cc2ccccc2)=N/OCc2ccc(F)cc2)ccc1OCC(=O)NCC1CCOCC1
InChIInChI=1S/C30H33FN2O4/c1-22-17-26(9-12-29(22)36-21-30(34)32-19-24-13-15-35-16-14-24)28(18-23-5-3-2-4-6-23)33-37-20-25-7-10-27(31)11-8-25/h2-12,17,24H,13-16,18-21H2,1H3,(H,32,34)/b33-28+
InChIKeyOKLOVWGDPYVTAH-PJJLUWSFSA-N
MW504.60 g/mol
LogP5.22
Rot. Bonds11

About 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414858) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414858
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1cc(/C(Cc2ccccc2)=N/OCc2ccc(F)cc2)ccc1OCC(=O)NCC1CCOCC1
InChIInChI=1S/C30H33FN2O4/c1-22-17-26(9-12-29(22)36-21-30(34)32-19-24-13-15-35-16-14-24)28(18-23-5-3-2-4-6-23)33-37-20-25-7-10-27(31)11-8-25/h2-12,17,24H,13-16,18-21H2,1H3,(H,32,34)/b33-28+
InChIKeyOKLOVWGDPYVTAH-PJJLUWSFSA-N
XLogP5.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.22
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 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414858) is 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is Cc1cc(/C(Cc2ccccc2)=N/OCc2ccc(F)cc2)ccc1OCC(=O)NCC1CCOCC1.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is OKLOVWGDPYVTAH-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-22-17-26(9-12-29(22)36-21-30(34)32-19-24-13-15-35-16-14-24)28(18-23-5-3-2-4-6-23)33-37-20-25-7-10-27(31)11-8-25/h2-12,17,24H,13-16,18-21H2,1H3,(H,32,34)/b33-28+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 504.60 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).