2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione

C16H8Cl2O3 — CID 2818248

IUPAC2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Oc2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C16H8Cl2O3/c17-11-7-3-4-8-12(11)21-16-13(18)14(19)9-5-1-2-6-10(9)15(16)20/h1-8H
InChIKeyCRPGDSHQWRWYFO-UHFFFAOYSA-N
MW319.14 g/mol
LogP4.25
Rot. Bonds2

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

2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione (PubChem CID 2818248) has the molecular formula C16H8Cl2O3 and a molecular weight of 319.14 g/mol. Its IUPAC name is 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione
PubChem CID2818248
Molecular FormulaC16H8Cl2O3
Molecular Weight319.14 g/mol
Exact Mass317.99
IUPAC Name2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Oc2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C16H8Cl2O3/c17-11-7-3-4-8-12(11)21-16-13(18)14(19)9-5-1-2-6-10(9)15(16)20/h1-8H
InChIKeyCRPGDSHQWRWYFO-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 54.25
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-(2-chlorophenoxy)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione (CID 2818248) is 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione is O=C1C(Cl)=C(Oc2ccccc2Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione?
The InChIKey is CRPGDSHQWRWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O3/c17-11-7-3-4-8-12(11)21-16-13(18)14(19)9-5-1-2-6-10(9)15(16)20/h1-8H.
What are the key properties of 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione?
2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione has a molecular weight of 319.14 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-chlorophenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 2818248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).