3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione

C19H15BrO3 — CID 502600

IUPAC3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCc1ccc(Br)cc1
InChIInChI=1S/C19H15BrO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2
InChIKeyAIAGYDLROVPSMI-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.51
Rot. Bonds4

About 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione

3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 502600) has the molecular formula C19H15BrO3 and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID502600
Molecular FormulaC19H15BrO3
Molecular Weight371.23 g/mol
Exact Mass370.02
IUPAC Name3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCc1ccc(Br)cc1
InChIInChI=1S/C19H15BrO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2
InChIKeyAIAGYDLROVPSMI-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione 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 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione (CID 502600) is 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1CCCc1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is AIAGYDLROVPSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2.
What are the key properties of 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione?
3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 371.23 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 502600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).