1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione

C21H15NO4 — CID 22759182

IUPAC1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione
SMILESCOc1cccc(Oc2cccc3c2C(=O)c2cccc(N)c2C3=O)c1
InChIInChI=1S/C21H15NO4/c1-25-12-5-2-6-13(11-12)26-17-10-4-8-15-19(17)21(24)14-7-3-9-16(22)18(14)20(15)23/h2-11H,22H2,1H3
InChIKeyUJMZMYZVEWBSOU-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.85
Rot. Bonds3

About 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione

1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione (PubChem CID 22759182) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione
PubChem CID22759182
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione
SMILESCOc1cccc(Oc2cccc3c2C(=O)c2cccc(N)c2C3=O)c1
InChIInChI=1S/C21H15NO4/c1-25-12-5-2-6-13(11-12)26-17-10-4-8-15-19(17)21(24)14-7-3-9-16(22)18(14)20(15)23/h2-11H,22H2,1H3
InChIKeyUJMZMYZVEWBSOU-UHFFFAOYSA-N
XLogP3.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione?
The IUPAC name of 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione (CID 22759182) is 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione is COc1cccc(Oc2cccc3c2C(=O)c2cccc(N)c2C3=O)c1.
What is the InChIKey of 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione?
The InChIKey is UJMZMYZVEWBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-25-12-5-2-6-13(11-12)26-17-10-4-8-15-19(17)21(24)14-7-3-9-16(22)18(14)20(15)23/h2-11H,22H2,1H3.
What are the key properties of 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione?
1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione has a molecular weight of 345.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(3-methoxyphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 22759182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).