1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione

C23H19NO5 — CID 21423399

IUPAC1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
SMILESCc1ccccc1OCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19NO5/c1-13-6-2-5-9-17(13)28-10-11-29-18-12-16(25)19-20(21(18)24)23(27)15-8-4-3-7-14(15)22(19)26/h2-9,12,25H,10-11,24H2,1H3
InChIKeyPEUFWIXHAPOMDX-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.52
Rot. Bonds5

About 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione

1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione (PubChem CID 21423399) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
PubChem CID21423399
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
SMILESCc1ccccc1OCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19NO5/c1-13-6-2-5-9-17(13)28-10-11-29-18-12-16(25)19-20(21(18)24)23(27)15-8-4-3-7-14(15)22(19)26/h2-9,12,25H,10-11,24H2,1H3
InChIKeyPEUFWIXHAPOMDX-UHFFFAOYSA-N
XLogP3.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
1-amino-2-[2-[3-(dimethylamino)phenyl]ethoxy]-4-hydroxyanthracene-9,10-dione
CID 23521870
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
CID 57038615
1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
CID 20693522
1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
CID 157277200
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
CID 20695807
1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
CID 167143627
1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
CID 59971017

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione (CID 21423399) is 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione is Cc1ccccc1OCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione?
The InChIKey is PEUFWIXHAPOMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-13-6-2-5-9-17(13)28-10-11-29-18-12-16(25)19-20(21(18)24)23(27)15-8-4-3-7-14(15)22(19)26/h2-9,12,25H,10-11,24H2,1H3.
What are the key properties of 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione?
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione has a molecular weight of 389.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione is sourced from PubChem (CID 21423399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).