3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid

C19H15F3O4 — CID 52614208

IUPAC3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15F3O4/c20-19(21,22)15-3-1-2-14(12-15)17(23)9-6-13-4-7-16(8-5-13)26-11-10-18(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-6+
InChIKeyRKRAGPWYAREIMH-RMKNXTFCSA-N
MW364.32 g/mol
LogP4.45
Rot. Bonds7

About 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid

3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 52614208) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
PubChem CID52614208
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15F3O4/c20-19(21,22)15-3-1-2-14(12-15)17(23)9-6-13-4-7-16(8-5-13)26-11-10-18(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-6+
InChIKeyRKRAGPWYAREIMH-RMKNXTFCSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid (CID 52614208) is 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid?
The InChIKey is RKRAGPWYAREIMH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H15F3O4/c20-19(21,22)15-3-1-2-14(12-15)17(23)9-6-13-4-7-16(8-5-13)26-11-10-18(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-6+.
What are the key properties of 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid?
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 364.32 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 52614208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).