4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

C16H11F3O4 — CID 135829671

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)o1
InChIInChI=1S/C16H11F3O4/c1-9-7-13(21)14(15(22)23-9)12(20)6-5-10-3-2-4-11(8-10)16(17,18)19/h2-8,21H,1H3/b6-5+
InChIKeyHQYOJNQDFGZOLZ-AATRIKPKSA-N
MW324.25 g/mol
LogP3.57
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 135829671) has the molecular formula C16H11F3O4 and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
PubChem CID135829671
Molecular FormulaC16H11F3O4
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)o1
InChIInChI=1S/C16H11F3O4/c1-9-7-13(21)14(15(22)23-9)12(20)6-5-10-3-2-4-11(8-10)16(17,18)19/h2-8,21H,1H3/b6-5+
InChIKeyHQYOJNQDFGZOLZ-AATRIKPKSA-N
XLogP3.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.57
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 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (CID 135829671) is 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is HQYOJNQDFGZOLZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H11F3O4/c1-9-7-13(21)14(15(22)23-9)12(20)6-5-10-3-2-4-11(8-10)16(17,18)19/h2-8,21H,1H3/b6-5+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 324.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135829671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).