[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C22H18ClFN2O3 — CID 30476780

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C22H18ClFN2O3/c1-26(13-17-18(23)6-4-7-19(17)24)21(27)14-29-22(28)12-11-16-10-9-15-5-2-3-8-20(15)25-16/h2-12H,13-14H2,1H3/b12-11+
InChIKeyJDLDFZGCZCDHIE-VAWYXSNFSA-N
MW412.85 g/mol
LogP4.24
Rot. Bonds6

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 30476780) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID30476780
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C22H18ClFN2O3/c1-26(13-17-18(23)6-4-7-19(17)24)21(27)14-29-22(28)12-11-16-10-9-15-5-2-3-8-20(15)25-16/h2-12H,13-14H2,1H3/b12-11+
InChIKeyJDLDFZGCZCDHIE-VAWYXSNFSA-N
XLogP4.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 30476780) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is JDLDFZGCZCDHIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-26(13-17-18(23)6-4-7-19(17)24)21(27)14-29-22(28)12-11-16-10-9-15-5-2-3-8-20(15)25-16/h2-12H,13-14H2,1H3/b12-11+.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 412.85 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 30476780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).