[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C22H23FN2O4 — CID 42966013

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1
InChIInChI=1S/C22H23FN2O4/c1-17-7-4-8-18(15-17)28-14-5-11-22(27)29-16-21(26)25(13-6-12-24)20-10-3-2-9-19(20)23/h2-4,7-10,15H,5-6,11,13-14,16H2,1H3
InChIKeyXVVLNDYTOVNWBL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.78
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 42966013) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID42966013
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1
InChIInChI=1S/C22H23FN2O4/c1-17-7-4-8-18(15-17)28-14-5-11-22(27)29-16-21(26)25(13-6-12-24)20-10-3-2-9-19(20)23/h2-4,7-10,15H,5-6,11,13-14,16H2,1H3
InChIKeyXVVLNDYTOVNWBL-UHFFFAOYSA-N
XLogP3.78
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55399479
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 29199994
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35698438
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 42967362
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 35617640
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
[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] 4-cyanobenzoate
CID 8018359
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966211
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 4795045

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 42966013) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is XVVLNDYTOVNWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-17-7-4-8-18(15-17)28-14-5-11-22(27)29-16-21(26)25(13-6-12-24)20-10-3-2-9-19(20)23/h2-4,7-10,15H,5-6,11,13-14,16H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 398.43 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 42966013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).