N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

C25H19ClFN3O3 — CID 3501296

IUPACN-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19ClFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31)
InChIKeyKYPAQFIUNOTYTK-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.72
Rot. Bonds8

About N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 3501296) has the molecular formula C25H19ClFN3O3 and a molecular weight of 463.90 g/mol. Its IUPAC name is N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID3501296
Molecular FormulaC25H19ClFN3O3
Molecular Weight463.90 g/mol
Exact Mass463.11
IUPAC NameN-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19ClFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31)
InChIKeyKYPAQFIUNOTYTK-UHFFFAOYSA-N
XLogP4.72
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126390390
(E)-N-benzyl-3-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664
(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126374850
(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 6038857
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011
(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126376176
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 3501296) is N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is N#CC(=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is KYPAQFIUNOTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31).
What are the key properties of N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 463.90 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).