(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione

C21H16O4 — CID 2660637

IUPAC(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](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/h2-13,20H,1H3/b12-9+/t20-/m0/s1
InChIKeyAYDSXJQLMORBSH-JTPHSUOKSA-N
MW332.36 g/mol
LogP3.58
Rot. Bonds4

About (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione

(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione (PubChem CID 2660637) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
PubChem CID2660637
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](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/h2-13,20H,1H3/b12-9+/t20-/m0/s1
InChIKeyAYDSXJQLMORBSH-JTPHSUOKSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione (CID 2660637) is (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione?
The InChIKey is AYDSXJQLMORBSH-JTPHSUOKSA-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/h2-13,20H,1H3/b12-9+/t20-/m0/s1.
What are the key properties of (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione?
(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione has a molecular weight of 332.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 2660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).