(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C22H22FN3O3 — CID 24970863

IUPAC(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C22H22FN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+
InChIKeyPHARIRKMBOEMOP-ATXWFHBDSA-N
MW395.43 g/mol
LogP3.45
Rot. Bonds7

About (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 24970863) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID24970863
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C22H22FN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+
InChIKeyPHARIRKMBOEMOP-ATXWFHBDSA-N
XLogP3.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.45
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 (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 24970863) is (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1.
What is the InChIKey of (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is PHARIRKMBOEMOP-ATXWFHBDSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+.
What are the key properties of (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 395.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 24970863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).