9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid

C22H14O5 — CID 150017860

IUPAC9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OCc1ccccc1)c2C(=O)O
InChIInChI=1S/C22H14O5/c23-20-14-8-4-5-9-15(14)21(24)18-16(20)10-11-17(19(18)22(25)26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,25,26)
InChIKeyDEQGDBRFJQUNDZ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.74
Rot. Bonds4

About 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid

9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid (PubChem CID 150017860) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
PubChem CID150017860
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OCc1ccccc1)c2C(=O)O
InChIInChI=1S/C22H14O5/c23-20-14-8-4-5-9-15(14)21(24)18-16(20)10-11-17(19(18)22(25)26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,25,26)
InChIKeyDEQGDBRFJQUNDZ-UHFFFAOYSA-N
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
CID 11071107
bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
CID 160936105
2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
CID 166486054
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-bromo-6-fluoro-3-phenylmethoxybenzoic acid
CID 155293763
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid?
The IUPAC name of 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid (CID 150017860) is 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid?
The canonical SMILES for 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid is O=C1c2ccccc2C(=O)c2c1ccc(OCc1ccccc1)c2C(=O)O.
What is the InChIKey of 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid?
The InChIKey is DEQGDBRFJQUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c23-20-14-8-4-5-9-15(14)21(24)18-16(20)10-11-17(19(18)22(25)26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,25,26).
What are the key properties of 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid?
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid is sourced from PubChem (CID 150017860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).