4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one

C15H7F5O4 — CID 135745096

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)c(=O)o1
InChIInChI=1S/C15H7F5O4/c1-5-4-8(22)9(15(23)24-5)7(21)3-2-6-10(16)12(18)14(20)13(19)11(6)17/h2-4,22H,1H3/b3-2+
InChIKeyCRBBJWGAICUESA-NSCUHMNNSA-N
MW346.21 g/mol
LogP3.25
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one (PubChem CID 135745096) has the molecular formula C15H7F5O4 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one
PubChem CID135745096
Molecular FormulaC15H7F5O4
Molecular Weight346.21 g/mol
Exact Mass346.03
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)c(=O)o1
InChIInChI=1S/C15H7F5O4/c1-5-4-8(22)9(15(23)24-5)7(21)3-2-6-10(16)12(18)14(20)13(19)11(6)17/h2-4,22H,1H3/b3-2+
InChIKeyCRBBJWGAICUESA-NSCUHMNNSA-N
XLogP3.25
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyran-2-one
CID 135400373
4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829671
3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
CID 44579590
CID 54676413
CID 54676413
3-Acetyl-5-benzylidene-4-hydroxyfuran-2(5H)-one
CID 54723226
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135681164
4-hydroxy-6-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyran-2-one
CID 135556049
(E)-3-(3-(4-fluorophenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633570
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677173
4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135708427
4-hydroxy-6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829672
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 170775605

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one (CID 135745096) is 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is CRBBJWGAICUESA-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H7F5O4/c1-5-4-8(22)9(15(23)24-5)7(21)3-2-6-10(16)12(18)14(20)13(19)11(6)17/h2-4,22H,1H3/b3-2+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 346.21 g/mol, XLogP of 3.25, 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-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).