(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate

C17H14ClF3O3 — CID 57099089

IUPAC(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate
SMILESCC(OCc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3O3/c1-11(16(22)24-15-7-5-14(18)6-8-15)23-10-12-3-2-4-13(9-12)17(19,20)21/h2-9,11H,10H2,1H3
InChIKeyKTUWWXCPXZQKNF-UHFFFAOYSA-N
MW358.74 g/mol
LogP4.87
Rot. Bonds5

About (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate

(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate (PubChem CID 57099089) has the molecular formula C17H14ClF3O3 and a molecular weight of 358.74 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate
PubChem CID57099089
Molecular FormulaC17H14ClF3O3
Molecular Weight358.74 g/mol
Exact Mass358.06
IUPAC Name(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate
SMILESCC(OCc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3O3/c1-11(16(22)24-15-7-5-14(18)6-8-15)23-10-12-3-2-4-13(9-12)17(19,20)21/h2-9,11H,10H2,1H3
InChIKeyKTUWWXCPXZQKNF-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-phenylmethoxypropanoate
CID 15731819
(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
CID 22992416
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 26241557
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(4-chlorophenyl) 2-(3-aminophenoxy)propanoate
CID 133164899
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
3-[(4-chlorophenoxy)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 4134181
(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8803312

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate?
The IUPAC name of (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate (CID 57099089) is (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate.
What is the SMILES notation for (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate?
The canonical SMILES for (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate is CC(OCc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate?
The InChIKey is KTUWWXCPXZQKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O3/c1-11(16(22)24-15-7-5-14(18)6-8-15)23-10-12-3-2-4-13(9-12)17(19,20)21/h2-9,11H,10H2,1H3.
What are the key properties of (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate?
(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate has a molecular weight of 358.74 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate is sourced from PubChem (CID 57099089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).