[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate

C20H21ClFNO4 — CID 55401174

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C20H21ClFNO4/c1-13-10-16(21)8-9-18(13)27-14(2)20(25)26-12-19(24)23(3)11-15-6-4-5-7-17(15)22/h4-10,14H,11-12H2,1-3H3
InChIKeyDOAILJINKIQYNF-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.76
Rot. Bonds7

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 55401174) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID55401174
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C20H21ClFNO4/c1-13-10-16(21)8-9-18(13)27-14(2)20(25)26-12-19(24)23(3)11-15-6-4-5-7-17(15)22/h4-10,14H,11-12H2,1-3H3
InChIKeyDOAILJINKIQYNF-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 43032860
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42967374
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807880
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511813
(2R)-2-(4-chloro-2-methylphenoxy)-N-(2-fluorophenyl)propanamide
CID 724043
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79291324
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-(2-iodoanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42969953
N-[(2-fluorophenyl)methyl]-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 112789802

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate (CID 55401174) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate is Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is DOAILJINKIQYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-13-10-16(21)8-9-18(13)27-14(2)20(25)26-12-19(24)23(3)11-15-6-4-5-7-17(15)22/h4-10,14H,11-12H2,1-3H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 393.84 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 55401174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).