(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

C22H14O5 — CID 3126046

IUPAC(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14O5/c1-12-6-8-13(9-7-12)27-22(26)17-11-10-16-18(21(17)25)20(24)15-5-3-2-4-14(15)19(16)23/h2-11,25H,1H3
InChIKeyATDLZCXEHJGEAW-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.70
Rot. Bonds2

About (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 3126046) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID3126046
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14O5/c1-12-6-8-13(9-7-12)27-22(26)17-11-10-16-18(21(17)25)20(24)15-5-3-2-4-14(15)19(16)23/h2-11,25H,1H3
InChIKeyATDLZCXEHJGEAW-UHFFFAOYSA-N
XLogP3.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 3126046) is (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is Cc1ccc(OC(=O)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ATDLZCXEHJGEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c1-12-6-8-13(9-7-12)27-22(26)17-11-10-16-18(21(17)25)20(24)15-5-3-2-4-14(15)19(16)23/h2-11,25H,1H3.
What are the key properties of (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 3126046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).