methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate

C18H16F3NO4 — CID 5072001

IUPACmethyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3NO4/c1-11(17(24)25-2)26-15-8-6-12(7-9-15)16(23)22-14-5-3-4-13(10-14)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyLBTYVKBLCPZLAS-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate

methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate (PubChem CID 5072001) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
PubChem CID5072001
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3NO4/c1-11(17(24)25-2)26-15-8-6-12(7-9-15)16(23)22-14-5-3-4-13(10-14)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyLBTYVKBLCPZLAS-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
4-(1-hydrazinyl-1-oxopropan-2-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4137017
4-butan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17197649
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887249
4-(3-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16650952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate (CID 5072001) is methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate?
The InChIKey is LBTYVKBLCPZLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11(17(24)25-2)26-15-8-6-12(7-9-15)16(23)22-14-5-3-4-13(10-14)18(19,20)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate?
methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate has a molecular weight of 367.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate is sourced from PubChem (CID 5072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).