2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C22H25FN4O4 — CID 57030038

IUPAC2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(C)cc1F
InChIInChI=1S/C22H25FN4O4/c1-14-10-11-18(19(23)12-14)20(26-29-4)15(2)25-31-13-16-8-6-7-9-17(16)21(27-30-5)22(28)24-3/h6-12,25H,2,13H2,1,3-5H3,(H,24,28)
InChIKeyIFWUOBNMKCPGTM-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.82
Rot. Bonds10

About 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 57030038) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID57030038
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(C)cc1F
InChIInChI=1S/C22H25FN4O4/c1-14-10-11-18(19(23)12-14)20(26-29-4)15(2)25-31-13-16-8-6-7-9-17(16)21(27-30-5)22(28)24-3/h6-12,25H,2,13H2,1,3-5H3,(H,24,28)
InChIKeyIFWUOBNMKCPGTM-UHFFFAOYSA-N
XLogP2.82
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 57030038) is 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is C=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(C)cc1F.
What is the InChIKey of 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is IFWUOBNMKCPGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14-10-11-18(19(23)12-14)20(26-29-4)15(2)25-31-13-16-8-6-7-9-17(16)21(27-30-5)22(28)24-3/h6-12,25H,2,13H2,1,3-5H3,(H,24,28).
What are the key properties of 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 428.46 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 57030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).