2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid

C22H15NO6 — CID 89163460

IUPAC2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid
SMILESNc1c(Oc2ccccc2)cc(OCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO6/c23-20-16(29-12-6-2-1-3-7-12)10-15(28-11-17(24)25)18-19(20)22(27)14-9-5-4-8-13(14)21(18)26/h1-10H,11,23H2,(H,24,25)
InChIKeyIVFKGOKNPIGLIO-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid

2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid (PubChem CID 89163460) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid
PubChem CID89163460
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid
SMILESNc1c(Oc2ccccc2)cc(OCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO6/c23-20-16(29-12-6-2-1-3-7-12)10-15(28-11-17(24)25)18-19(20)22(27)14-9-5-4-8-13(14)21(18)26/h1-10H,11,23H2,(H,24,25)
InChIKeyIVFKGOKNPIGLIO-UHFFFAOYSA-N
XLogP3.30
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.30
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
CID 20695807
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
CID 59971017
1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
CID 157277200
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid
CID 134972253
2-chloro-N-(9,10-dioxo-4-phenoxyanthracen-1-yl)acetamide
CID 13110151
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
CID 706218
2-phenoxyacetic acid;titanium
CID 174896747
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid?
The IUPAC name of 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid (CID 89163460) is 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid?
The canonical SMILES for 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid is Nc1c(Oc2ccccc2)cc(OCC(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid?
The InChIKey is IVFKGOKNPIGLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c23-20-16(29-12-6-2-1-3-7-12)10-15(28-11-17(24)25)18-19(20)22(27)14-9-5-4-8-13(14)21(18)26/h1-10H,11,23H2,(H,24,25).
What are the key properties of 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid?
2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid has a molecular weight of 389.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid is sourced from PubChem (CID 89163460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).