[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C23H18FN3O3 — CID 16607945

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3/c24-19-8-10-20(11-9-19)27(15-3-13-25)21(28)16-30-22(29)12-7-18-5-1-4-17-6-2-14-26-23(17)18/h1-2,4-12,14H,3,15-16H2/b12-7+
InChIKeyOLCHOTDPAHDZTB-KPKJPENVSA-N
MW403.41 g/mol
LogP3.88
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607945) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607945
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3/c24-19-8-10-20(11-9-19)27(15-3-13-25)21(28)16-30-22(29)12-7-18-5-1-4-17-6-2-14-26-23(17)18/h1-2,4-12,14H,3,15-16H2/b12-7+
InChIKeyOLCHOTDPAHDZTB-KPKJPENVSA-N
XLogP3.88
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607945) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is N#CCCN(C(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is OLCHOTDPAHDZTB-KPKJPENVSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-19-8-10-20(11-9-19)27(15-3-13-25)21(28)16-30-22(29)12-7-18-5-1-4-17-6-2-14-26-23(17)18/h1-2,4-12,14H,3,15-16H2/b12-7+.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 403.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).