methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate

C18H13F3O4 — CID 155542456

IUPACmethyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3O4/c1-25-17(24)13-4-2-3-11(9-13)5-7-15(22)12-6-8-16(23)14(10-12)18(19,20)21/h2-10,23H,1H3/b7-5+
InChIKeyIRTWUJOEIWQCHP-FNORWQNLSA-N
MW350.29 g/mol
LogP4.09
Rot. Bonds4

About methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate

methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 155542456) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID155542456
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Namemethyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3O4/c1-25-17(24)13-4-2-3-11(9-13)5-7-15(22)12-6-8-16(23)14(10-12)18(19,20)21/h2-10,23H,1H3/b7-5+
InChIKeyIRTWUJOEIWQCHP-FNORWQNLSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate (CID 155542456) is methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IRTWUJOEIWQCHP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-25-17(24)13-4-2-3-11(9-13)5-7-15(22)12-6-8-16(23)14(10-12)18(19,20)21/h2-10,23H,1H3/b7-5+.
What are the key properties of methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 350.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 155542456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).