2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione

C20H18ClNO2 — CID 126538141

IUPAC2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
SMILESCCc1ccc(N(CC)C2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18ClNO2/c1-3-13-9-11-14(12-10-13)22(4-2)18-17(21)19(23)15-7-5-6-8-16(15)20(18)24/h5-12H,3-4H2,1-2H3
InChIKeyDNPJIQIGJSYFLK-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.60
Rot. Bonds4

About 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione

2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione (PubChem CID 126538141) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
PubChem CID126538141
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
SMILESCCc1ccc(N(CC)C2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18ClNO2/c1-3-13-9-11-14(12-10-13)22(4-2)18-17(21)19(23)15-7-5-6-8-16(15)20(18)24/h5-12H,3-4H2,1-2H3
InChIKeyDNPJIQIGJSYFLK-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(N,4-diethylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione (CID 126538141) is 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione is CCc1ccc(N(CC)C2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione?
The InChIKey is DNPJIQIGJSYFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-3-13-9-11-14(12-10-13)22(4-2)18-17(21)19(23)15-7-5-6-8-16(15)20(18)24/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione?
2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione has a molecular weight of 339.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 126538141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).