(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate

C23H18O6 — CID 156632120

IUPAC(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
SMILESCc1ccccc1OC(=O)COC1(OO)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C23H18O6/c1-15-8-2-7-13-20(15)28-21(24)14-27-23(29-26)18-11-5-3-9-16(18)22(25)17-10-4-6-12-19(17)23/h2-13,26H,14H2,1H3
InChIKeyYIFCJIYSCPXXJO-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.85
Rot. Bonds5

About (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate

(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate (PubChem CID 156632120) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
PubChem CID156632120
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
SMILESCc1ccccc1OC(=O)COC1(OO)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C23H18O6/c1-15-8-2-7-13-20(15)28-21(24)14-27-23(29-26)18-11-5-3-9-16(18)22(25)17-10-4-6-12-19(17)23/h2-13,26H,14H2,1H3
InChIKeyYIFCJIYSCPXXJO-UHFFFAOYSA-N
XLogP3.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
(2-methylphenyl) 4-methylpentanoate
CID 78776879
(2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178987

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The IUPAC name of (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate (CID 156632120) is (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate.
What is the SMILES notation for (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The canonical SMILES for (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate is Cc1ccccc1OC(=O)COC1(OO)c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The InChIKey is YIFCJIYSCPXXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-15-8-2-7-13-20(15)28-21(24)14-27-23(29-26)18-11-5-3-9-16(18)22(25)17-10-4-6-12-19(17)23/h2-13,26H,14H2,1H3.
What are the key properties of (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate has a molecular weight of 390.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate is sourced from PubChem (CID 156632120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).