4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione

C20H18N2O3 — CID 70681849

IUPAC4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18N2O3/c23-18-15-8-4-5-9-16(15)19(24)20(25)17(18)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9,23H,10-13H2
InChIKeyJRTJURNLTNTIMG-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.50
Rot. Bonds2

About 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione

4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione (PubChem CID 70681849) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
PubChem CID70681849
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18N2O3/c23-18-15-8-4-5-9-16(15)19(24)20(25)17(18)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9,23H,10-13H2
InChIKeyJRTJURNLTNTIMG-UHFFFAOYSA-N
XLogP2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-(4-Fluoroanilino)-4-hydroxynaphthalene-1,2-dione
CID 146672982
2-(4-Phenylpiperazine-1-carbonyl)benzoic acid
CID 710257
1-Cyclobutyl-1-hydroxy-1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-one
CID 10067361
4-Hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione
CID 155535476
3-[4-(4-Chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
CID 155536717
4-Hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
CID 155544523
3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
CID 155567039
1-[4-[4-(2-Hydroxy-2-phenylethyl)piperazin-1-yl]phenyl]ethanone
CID 4552273
2-Anilino-3-hydroxy-naphthalene-1,4-dione
CID 73291708
2-[(4-Dimethylaminophenyl)-(3-hydroxy-1,4-dioxo-2-naphthyl)methyl]-3-hydroxy-naphthalene-1,4-dione
CID 260642
8-Hydroxy-2-[4-(2-methylphenyl)piperazin-1-yl]naphthalene-1,4-dione
CID 49853598
2-(4-Phenyl-1-piperazinyl)naphthoquinone
CID 49853602

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione (CID 70681849) is 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione?
The InChIKey is JRTJURNLTNTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-18-15-8-4-5-9-16(15)19(24)20(25)17(18)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9,23H,10-13H2.
What are the key properties of 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione?
4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione has a molecular weight of 334.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione is sourced from PubChem (CID 70681849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).