N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide

C23H15ClN2O3 — CID 4112523

IUPACN-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESO=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C23H15ClN2O3/c24-15-10-12-16(13-11-15)25-19-20(26-23(29)14-6-2-1-3-7-14)22(28)18-9-5-4-8-17(18)21(19)27/h1-13,25H,(H,26,29)
InChIKeyXGOQZHCTKBHLGV-UHFFFAOYSA-N
MW402.84 g/mol
LogP4.47
Rot. Bonds4

About N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide

N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 4112523) has the molecular formula C23H15ClN2O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID4112523
Molecular FormulaC23H15ClN2O3
Molecular Weight402.84 g/mol
Exact Mass402.08
IUPAC NameN-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESO=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C23H15ClN2O3/c24-15-10-12-16(13-11-15)25-19-20(26-23(29)14-6-2-1-3-7-14)22(28)18-9-5-4-8-17(18)21(19)27/h1-13,25H,(H,26,29)
InChIKeyXGOQZHCTKBHLGV-UHFFFAOYSA-N
XLogP4.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide (CID 4112523) is N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide is O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is XGOQZHCTKBHLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3/c24-15-10-12-16(13-11-15)25-19-20(26-23(29)14-6-2-1-3-7-14)22(28)18-9-5-4-8-17(18)21(19)27/h1-13,25H,(H,26,29).
What are the key properties of N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 402.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 4112523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).