9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid

C29H20O6 — CID 10457147

IUPAC9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C29H20O6/c30-27-21-12-7-13-23(34-16-18-8-3-1-4-9-18)25(21)28(31)26-22(27)14-20(29(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33)
InChIKeyRHCXWKNSDUXCNX-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.32
Rot. Bonds7

About 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid

9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid (PubChem CID 10457147) has the molecular formula C29H20O6 and a molecular weight of 464.47 g/mol. Its IUPAC name is 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid
PubChem CID10457147
Molecular FormulaC29H20O6
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC Name9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C29H20O6/c30-27-21-12-7-13-23(34-16-18-8-3-1-4-9-18)25(21)28(31)26-22(27)14-20(29(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33)
InChIKeyRHCXWKNSDUXCNX-UHFFFAOYSA-N
XLogP5.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid?
The IUPAC name of 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid (CID 10457147) is 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid?
The canonical SMILES for 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid is O=C(O)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O.
What is the InChIKey of 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid?
The InChIKey is RHCXWKNSDUXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O6/c30-27-21-12-7-13-23(34-16-18-8-3-1-4-9-18)25(21)28(31)26-22(27)14-20(29(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33).
What are the key properties of 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid?
9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-4,5-bis(phenylmethoxy)anthracene-2-carboxylic acid is sourced from PubChem (CID 10457147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).