1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione

C20H16O3 — CID 939829

IUPAC1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C20H16O3/c1-13-6-8-15(9-7-13)18(21)12-19(22)17-11-10-14-4-2-3-5-16(14)20(17)23/h2-11,23H,12H2,1H3
InChIKeyOFLYODVLPDSQIN-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.31
Rot. Bonds4

About 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione

1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 939829) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID939829
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C20H16O3/c1-13-6-8-15(9-7-13)18(21)12-19(22)17-11-10-14-4-2-3-5-16(14)20(17)23/h2-11,23H,12H2,1H3
InChIKeyOFLYODVLPDSQIN-UHFFFAOYSA-N
XLogP4.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione (CID 939829) is 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1.
What is the InChIKey of 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is OFLYODVLPDSQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-13-6-8-15(9-7-13)18(21)12-19(22)17-11-10-14-4-2-3-5-16(14)20(17)23/h2-11,23H,12H2,1H3.
What are the key properties of 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione?
1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 304.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 939829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).