2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide

C18H18FNO3 — CID 129039162

IUPAC2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H18FNO3/c1-11-7-8-16(12(2)9-11)23-10-14-13(5-4-6-15(14)19)17(21)18(22)20-3/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyBNYQVZGJXIBYLJ-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide

2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide (PubChem CID 129039162) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
PubChem CID129039162
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H18FNO3/c1-11-7-8-16(12(2)9-11)23-10-14-13(5-4-6-15(14)19)17(21)18(22)20-3/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyBNYQVZGJXIBYLJ-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
1-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]-3-methylurea
CID 129039724
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
CID 126588290
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide (CID 129039162) is 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1cccc(F)c1COc1ccc(C)cc1C.
What is the InChIKey of 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide?
The InChIKey is BNYQVZGJXIBYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-7-8-16(12(2)9-11)23-10-14-13(5-4-6-15(14)19)17(21)18(22)20-3/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide?
2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide has a molecular weight of 315.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 129039162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).