3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione

C19H14O3 — CID 91359379

IUPAC3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(C=CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,16H,9H2
InChIKeyYZKOQSFZWYAYLN-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione

3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione (PubChem CID 91359379) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione
PubChem CID91359379
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(C=CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,16H,9H2
InChIKeyYZKOQSFZWYAYLN-UHFFFAOYSA-N
XLogP3.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
CID 6477675
lithium;hydride;2-phenylacetaldehyde
CID 173089556
6-phenylhexa-2,4-dienylbenzene;titanium
CID 161467723
(Z)-4-phenylbut-2-enoyl chloride
CID 176872561
1,8-dihydroxy-10-(2-phenylethylidene)anthracen-9-one
CID 10381833
2-(hydroxymethyliminomethyl)indene-1,3-dione
CID 7113706
1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione
CID 15466853
CID 173481561
CID 173481561
4-phenylbut-2-ene-1-thiol
CID 54126363
carbanide;6-phenylhexa-2,4-dienylbenzene;silane;titanium(2+)
CID 173208197
3-(3-chloropropyl)naphthalene-1,2,4-trione
CID 91897968
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione (CID 91359379) is 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione is O=C1C(=O)C(C=CCc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione?
The InChIKey is YZKOQSFZWYAYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,16H,9H2.
What are the key properties of 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione?
3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione has a molecular weight of 290.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-1-enyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 91359379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).