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

C15H11ClO4 — CID 135424626

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,18H,1H3/b7-4+
InChIKeyKZPVHMSQVYMQIX-QPJJXVBHSA-N
MW290.70 g/mol
LogP3.20
Rot. Bonds3

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

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135424626) has the molecular formula C15H11ClO4 and a molecular weight of 290.70 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135424626
Molecular FormulaC15H11ClO4
Molecular Weight290.70 g/mol
Exact Mass290.03
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,18H,1H3/b7-4+
InChIKeyKZPVHMSQVYMQIX-QPJJXVBHSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135424626) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is KZPVHMSQVYMQIX-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,18H,1H3/b7-4+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(4-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-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135424626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).