2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione

C20H16ClNO3 — CID 18871168

IUPAC2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H16ClNO3/c21-14-7-5-13(6-8-14)17-18(22-9-11-25-12-10-22)20(24)16-4-2-1-3-15(16)19(17)23/h1-8H,9-12H2
InChIKeyAUQIMEVEXMCKIU-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione

2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione (PubChem CID 18871168) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione
PubChem CID18871168
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H16ClNO3/c21-14-7-5-13(6-8-14)17-18(22-9-11-25-12-10-22)20(24)16-4-2-1-3-15(16)19(17)23/h1-8H,9-12H2
InChIKeyAUQIMEVEXMCKIU-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione (CID 18871168) is 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCOCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione?
The InChIKey is AUQIMEVEXMCKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-14-7-5-13(6-8-14)17-18(22-9-11-25-12-10-22)20(24)16-4-2-1-3-15(16)19(17)23/h1-8H,9-12H2.
What are the key properties of 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione?
2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione has a molecular weight of 353.81 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-morpholin-4-ylnaphthalene-1,4-dione is sourced from PubChem (CID 18871168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).