4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione

C21H16N2O5 — CID 20826

IUPAC4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
SMILESCOc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
InChIInChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3
InChIKeyOVPZEFAFTQSEJB-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.71
Rot. Bonds2

About 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione

4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione (PubChem CID 20826) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
PubChem CID20826
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
SMILESCOc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
InChIInChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3
InChIKeyOVPZEFAFTQSEJB-UHFFFAOYSA-N
XLogP2.71
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione?
The IUPAC name of 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione (CID 20826) is 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione.
What is the SMILES notation for 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione?
The canonical SMILES for 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione is COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1.
What is the InChIKey of 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione?
The InChIKey is OVPZEFAFTQSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3.
What are the key properties of 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione?
4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione has a molecular weight of 376.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione is sourced from PubChem (CID 20826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).