[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

C21H20FN3O5 — CID 42976664

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc1
InChIInChI=1S/C21H20FN3O5/c1-28-17-9-7-16(8-10-17)13-24-30-15-21(27)29-14-20(26)25(12-4-11-23)19-6-3-2-5-18(19)22/h2-3,5-10,13H,4,12,14-15H2,1H3/b24-13+
InChIKeyPBYHHGWGUMBYBV-ZMOGYAJESA-N
MW413.41 g/mol
LogP2.67
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 42976664) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID42976664
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc1
InChIInChI=1S/C21H20FN3O5/c1-28-17-9-7-16(8-10-17)13-24-30-15-21(27)29-14-20(26)25(12-4-11-23)19-6-3-2-5-18(19)22/h2-3,5-10,13H,4,12,14-15H2,1H3/b24-13+
InChIKeyPBYHHGWGUMBYBV-ZMOGYAJESA-N
XLogP2.67
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
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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Related Compounds

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 29199994
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35698438
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 42966013
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223004
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 42976664) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N/OCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is PBYHHGWGUMBYBV-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-28-17-9-7-16(8-10-17)13-24-30-15-21(27)29-14-20(26)25(12-4-11-23)19-6-3-2-5-18(19)22/h2-3,5-10,13H,4,12,14-15H2,1H3/b24-13+.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 413.41 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 42976664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).