3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C15H10BrFO4 — CID 135677194

IUPAC3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(F)c(Br)c2)c(=O)o1
InChIInChI=1S/C15H10BrFO4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-11(17)10(16)7-9/h2-7,19H,1H3/b5-3+
InChIKeyJMRNXGIACCATMU-HWKANZROSA-N
MW353.14 g/mol
LogP3.45
Rot. Bonds3

About 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135677194) has the molecular formula C15H10BrFO4 and a molecular weight of 353.14 g/mol. Its IUPAC name is 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135677194
Molecular FormulaC15H10BrFO4
Molecular Weight353.14 g/mol
Exact Mass351.97
IUPAC Name3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(F)c(Br)c2)c(=O)o1
InChIInChI=1S/C15H10BrFO4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-11(17)10(16)7-9/h2-7,19H,1H3/b5-3+
InChIKeyJMRNXGIACCATMU-HWKANZROSA-N
XLogP3.45
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.45
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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Related Compounds

3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
CID 136792263
3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621905
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135677194) is 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(F)c(Br)c2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is JMRNXGIACCATMU-HWKANZROSA-N. The full InChI is InChI=1S/C15H10BrFO4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-11(17)10(16)7-9/h2-7,19H,1H3/b5-3+.
What are the key properties of 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 353.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135677194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).