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

C21H16O4 — CID 135633351

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIInChI=1S/C21H16O4/c1-14-13-19(23)20(21(24)25-14)18(22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-13,23H,1H3/b12-9+
InChIKeyBVAZKAKOPLLMDY-FMIVXFBMSA-N
MW332.36 g/mol
LogP4.22
Rot. Bonds4

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

4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one (PubChem CID 135633351) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one
PubChem CID135633351
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIInChI=1S/C21H16O4/c1-14-13-19(23)20(21(24)25-14)18(22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-13,23H,1H3/b12-9+
InChIKeyBVAZKAKOPLLMDY-FMIVXFBMSA-N
XLogP4.22
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.22
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-(4-phenylphenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one (CID 135633351) is 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is BVAZKAKOPLLMDY-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16O4/c1-14-13-19(23)20(21(24)25-14)18(22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-13,23H,1H3/b12-9+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 332.36 g/mol, XLogP of 4.22, 4 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-(4-phenylphenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135633351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).