2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione

C16H9ClO3 — CID 164609710

IUPAC2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9ClO3/c17-10-6-4-9(5-7-10)12-8-14(19)15-11(16(12)20)2-1-3-13(15)18/h1-8,18H
InChIKeyYJCOKVNRQZZFJX-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.51
Rot. Bonds1

About 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione

2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione (PubChem CID 164609710) has the molecular formula C16H9ClO3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
PubChem CID164609710
Molecular FormulaC16H9ClO3
Molecular Weight284.70 g/mol
Exact Mass284.02
IUPAC Name2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9ClO3/c17-10-6-4-9(5-7-10)12-8-14(19)15-11(16(12)20)2-1-3-13(15)18/h1-8,18H
InChIKeyYJCOKVNRQZZFJX-UHFFFAOYSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione (CID 164609710) is 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione is O=C1C(c2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21.
What is the InChIKey of 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione?
The InChIKey is YJCOKVNRQZZFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO3/c17-10-6-4-9(5-7-10)12-8-14(19)15-11(16(12)20)2-1-3-13(15)18/h1-8,18H.
What are the key properties of 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione?
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione has a molecular weight of 284.70 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 164609710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).