3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione

C20H17ClN2O3 — CID 155536717

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17ClN2O3/c21-13-5-7-14(8-6-13)22-9-11-23(12-10-22)17-18(24)15-3-1-2-4-16(15)19(25)20(17)26/h1-8,24H,9-12H2
InChIKeyWTIZDVPURAOELU-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.15
Rot. Bonds2

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione

3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 155536717) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
PubChem CID155536717
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17ClN2O3/c21-13-5-7-14(8-6-13)22-9-11-23(12-10-22)17-18(24)15-3-1-2-4-16(15)19(25)20(17)26/h1-8,24H,9-12H2
InChIKeyWTIZDVPURAOELU-UHFFFAOYSA-N
XLogP3.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.15
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

2-(4-Chloroanilino)-3-hydroxynaphthoquinone
CID 271388
4-Hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
CID 70681849
3-(3-Chloroanilino)-4-hydroxynaphthalene-1,2-dione
CID 101593774
3-(2-Chloroanilino)-4-hydroxynaphthalene-1,2-dione
CID 155522616
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(4-hydroxyphenyl)propan-1-one
CID 155533839
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
2-[4-(3-Chlorophenyl)piperazine-1-carbonyl]benzoic acid
CID 649874
1,3-Indandione, 2-(((3-(4-(p-chlorophenyl)-1-piperazinyl)propyl)amino)methylene)-, hydrochloride
CID 135417387
2-[4-(4-Chlorophenyl)piperazin-1-yl]naphthalene-1,4-dione
CID 49853603
N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
CID 54730495
2-Hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,4-dione
CID 71596019

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione (CID 155536717) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is WTIZDVPURAOELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-13-5-7-14(8-6-13)22-9-11-23(12-10-22)17-18(24)15-3-1-2-4-16(15)19(25)20(17)26/h1-8,24H,9-12H2.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 368.82 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 155536717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).