2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione

C21H15Cl3N2O3 — CID 1282325

IUPAC2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H15Cl3N2O3/c22-15-6-5-12(11-16(15)23)21(29)26-9-7-25(8-10-26)18-17(24)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11H,7-10H2
InChIKeyYGTBHUADNHDETB-UHFFFAOYSA-N
MW449.72 g/mol
LogP4.28
Rot. Bonds2

About 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione

2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione (PubChem CID 1282325) has the molecular formula C21H15Cl3N2O3 and a molecular weight of 449.72 g/mol. Its IUPAC name is 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione
PubChem CID1282325
Molecular FormulaC21H15Cl3N2O3
Molecular Weight449.72 g/mol
Exact Mass448.01
IUPAC Name2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H15Cl3N2O3/c22-15-6-5-12(11-16(15)23)21(29)26-9-7-25(8-10-26)18-17(24)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11H,7-10H2
InChIKeyYGTBHUADNHDETB-UHFFFAOYSA-N
XLogP4.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione (CID 1282325) is 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione is O=C1C(Cl)=C(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is YGTBHUADNHDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O3/c22-15-6-5-12(11-16(15)23)21(29)26-9-7-25(8-10-26)18-17(24)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11H,7-10H2.
What are the key properties of 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione?
2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 449.72 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 1282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).