(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C22H24FN3O3 — CID 170087806

IUPAC(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(C)cc(F)cc21
InChIInChI=1S/C22H24FN3O3/c1-13-6-5-7-17(21(26-28-4)22(27)24-3)19(13)12-29-25-20-9-8-16-14(2)10-15(23)11-18(16)20/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,27)/b25-20+,26-21+
InChIKeyUTJYZDDRVKDOMN-XAESMMJOSA-N
MW397.45 g/mol
LogP3.41
Rot. Bonds6

About (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 170087806) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID170087806
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(C)cc(F)cc21
InChIInChI=1S/C22H24FN3O3/c1-13-6-5-7-17(21(26-28-4)22(27)24-3)19(13)12-29-25-20-9-8-16-14(2)10-15(23)11-18(16)20/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,27)/b25-20+,26-21+
InChIKeyUTJYZDDRVKDOMN-XAESMMJOSA-N
XLogP3.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.41
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)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 170087806) is (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(C)cc(F)cc21.
What is the InChIKey of (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is UTJYZDDRVKDOMN-XAESMMJOSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-6-5-7-17(21(26-28-4)22(27)24-3)19(13)12-29-25-20-9-8-16-14(2)10-15(23)11-18(16)20/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,27)/b25-20+,26-21+.
What are the key properties of (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 397.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 170087806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).