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

C20H16Cl2N2O3 — CID 155567039

IUPAC3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-6-3-7-15(16(14)22)23-8-10-24(11-9-23)17-18(25)12-4-1-2-5-13(12)19(26)20(17)27/h1-7,25H,8-11H2
InChIKeyANFLCFHWXBTVQF-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.81
Rot. Bonds2

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

3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 155567039) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
PubChem CID155567039
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-6-3-7-15(16(14)22)23-8-10-24(11-9-23)17-18(25)12-4-1-2-5-13(12)19(26)20(17)27/h1-7,25H,8-11H2
InChIKeyANFLCFHWXBTVQF-UHFFFAOYSA-N
XLogP3.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.81
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

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]-4-hydroxynaphthalene-1,2-dione
CID 155536717
3-(2,3-Dichloroanilino)-4-hydroxynaphthalene-1,2-dione
CID 155550675
N-(3,4-dichlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
CID 54730498
2-Hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]naphthalene-1,4-dione
CID 71596019
N-(2-chlorophenyl)-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxamide
CID 54712825
N-(2,5-dichlorophenyl)-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxamide
CID 54712827
3-[4-[4-(2,3-Dichlorophenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzoic acid
CID 68439309
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-hydroxy-3H-isoindol-1-one
CID 132127325
2-[[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid
CID 981695

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione (CID 155567039) is 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is ANFLCFHWXBTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-14-6-3-7-15(16(14)22)23-8-10-24(11-9-23)17-18(25)12-4-1-2-5-13(12)19(26)20(17)27/h1-7,25H,8-11H2.
What are the key properties of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione?
3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 403.27 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 155567039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).