3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C20H19F3O6 — CID 118902164

IUPAC3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(COc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1cccc(CO)c1
InChIInChI=1S/C20H19F3O6/c21-20(22,23)12-29-18(19(26)27)9-13-4-6-16(7-5-13)28-11-17(25)15-3-1-2-14(8-15)10-24/h1-8,18,24H,9-12H2,(H,26,27)
InChIKeyCBTDZCQRISLFTE-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.02
Rot. Bonds10

About 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 118902164) has the molecular formula C20H19F3O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID118902164
Molecular FormulaC20H19F3O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Name3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(COc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1cccc(CO)c1
InChIInChI=1S/C20H19F3O6/c21-20(22,23)12-29-18(19(26)27)9-13-4-6-16(7-5-13)28-11-17(25)15-3-1-2-14(8-15)10-24/h1-8,18,24H,9-12H2,(H,26,27)
InChIKeyCBTDZCQRISLFTE-UHFFFAOYSA-N
XLogP3.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
CID 123650262
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 69130445
3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 44601453
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840895
(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 16747684
2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
CID 118907133
3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 11621145

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 118902164) is 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is O=C(COc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1cccc(CO)c1.
What is the InChIKey of 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is CBTDZCQRISLFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O6/c21-20(22,23)12-29-18(19(26)27)9-13-4-6-16(7-5-13)28-11-17(25)15-3-1-2-14(8-15)10-24/h1-8,18,24H,9-12H2,(H,26,27).
What are the key properties of 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 412.36 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 118902164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).