[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate

C20H16O4 — CID 878801

IUPAC[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate
SMILESCC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-13(21)11-15-12-18(22)16-9-5-6-10-17(16)19(15)24-20(23)14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3
InChIKeyMHTABERAOBBWMB-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.90
Rot. Bonds4

About [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate

[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate (PubChem CID 878801) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate
PubChem CID878801
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate
SMILESCC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-13(21)11-15-12-18(22)16-9-5-6-10-17(16)19(15)24-20(23)14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3
InChIKeyMHTABERAOBBWMB-UHFFFAOYSA-N
XLogP3.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate?
The IUPAC name of [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate (CID 878801) is [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate.
What is the SMILES notation for [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate?
The canonical SMILES for [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate is CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1.
What is the InChIKey of [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate?
The InChIKey is MHTABERAOBBWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c1-13(21)11-15-12-18(22)16-9-5-6-10-17(16)19(15)24-20(23)14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3.
What are the key properties of [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate?
[4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate has a molecular weight of 320.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(2-oxopropyl)naphthalen-1-yl] benzoate is sourced from PubChem (CID 878801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).