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

C18H16ClFN2O3 — CID 55739493

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)C=Cc1ccccn1
InChIInChI=1S/C18H16ClFN2O3/c1-22(11-14-15(19)6-4-7-16(14)20)17(23)12-25-18(24)9-8-13-5-2-3-10-21-13/h2-10H,11-12H2,1H3
InChIKeySRCCCKZUVJJWFG-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.09
Rot. Bonds6

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

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate (PubChem CID 55739493) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
PubChem CID55739493
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)C=Cc1ccccn1
InChIInChI=1S/C18H16ClFN2O3/c1-22(11-14-15(19)6-4-7-16(14)20)17(23)12-25-18(24)9-8-13-5-2-3-10-21-13/h2-10H,11-12H2,1H3
InChIKeySRCCCKZUVJJWFG-UHFFFAOYSA-N
XLogP3.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 75455884
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
2-(2-benzylphenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 7936316
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate (CID 55739493) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)C=Cc1ccccn1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate?
The InChIKey is SRCCCKZUVJJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-22(11-14-15(19)6-4-7-16(14)20)17(23)12-25-18(24)9-8-13-5-2-3-10-21-13/h2-10H,11-12H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate has a molecular weight of 362.79 g/mol, XLogP of 3.09, 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] 3-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 55739493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).