(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione

C17H14O4 — CID 98750620

IUPAC(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/C=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C17H14O4/c1-12-11-15(19)16(17(20)21-12)14(18)10-6-5-9-13-7-3-2-4-8-13/h2-11,16H,1H3/b9-5-,10-6+/t16-/m0/s1
InChIKeyFUXBCZLBEXXKEN-OEHVOWKFSA-N
MW282.30 g/mol
LogP2.47
Rot. Bonds4

About (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione

(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione (PubChem CID 98750620) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione.

Molecular Properties

Compound Name(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
PubChem CID98750620
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/C=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C17H14O4/c1-12-11-15(19)16(17(20)21-12)14(18)10-6-5-9-13-7-3-2-4-8-13/h2-11,16H,1H3/b9-5-,10-6+/t16-/m0/s1
InChIKeyFUXBCZLBEXXKEN-OEHVOWKFSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 2660637
(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 98701531
3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6166164
4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
CID 4667031
6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione
CID 6055007
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 75365038
(2E,4E)-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 21176370
1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one
CID 173138754
(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
CID 98317933
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione?
The IUPAC name of (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione (CID 98750620) is (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione.
What is the SMILES notation for (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione?
The canonical SMILES for (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C/C=C\c2ccccc2)C(=O)O1.
What is the InChIKey of (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione?
The InChIKey is FUXBCZLBEXXKEN-OEHVOWKFSA-N. The full InChI is InChI=1S/C17H14O4/c1-12-11-15(19)16(17(20)21-12)14(18)10-6-5-9-13-7-3-2-4-8-13/h2-11,16H,1H3/b9-5-,10-6+/t16-/m0/s1.
What are the key properties of (3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione?
(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione has a molecular weight of 282.30 g/mol, XLogP of 2.47, 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-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione is sourced from PubChem (CID 98750620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).