3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C15H11ClO4 — CID 139993666

IUPAC3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(Cl)c2)c(=O)o1
InChIInChI=1S/C15H11ClO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,18H,1H3
InChIKeyATEAHNMIZFQBEQ-UHFFFAOYSA-N
MW290.70 g/mol
LogP3.20
Rot. Bonds3

About 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 139993666) has the molecular formula C15H11ClO4 and a molecular weight of 290.70 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID139993666
Molecular FormulaC15H11ClO4
Molecular Weight290.70 g/mol
Exact Mass290.03
IUPAC Name3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(Cl)c2)c(=O)o1
InChIInChI=1S/C15H11ClO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,18H,1H3
InChIKeyATEAHNMIZFQBEQ-UHFFFAOYSA-N
XLogP3.20
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 53.20
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

2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621905
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 139993666) is 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)C=Cc2cccc(Cl)c2)c(=O)o1.
What is the InChIKey of 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is ATEAHNMIZFQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,18H,1H3.
What are the key properties of 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 290.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 139993666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).