(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate

C18H15ClO5 — CID 156632122

IUPAC(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClO5/c1-10(2)17(21)23-18(24-22)14-6-4-3-5-12(14)16(20)13-9-11(19)7-8-15(13)18/h3-10,22H,1-2H3
InChIKeyIDEHKLGFNVFQBQ-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.77
Rot. Bonds3

About (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate

(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate (PubChem CID 156632122) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
PubChem CID156632122
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClO5/c1-10(2)17(21)23-18(24-22)14-6-4-3-5-12(14)16(20)13-9-11(19)7-8-15(13)18/h3-10,22H,1-2H3
InChIKeyIDEHKLGFNVFQBQ-UHFFFAOYSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632120
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
3-chlorophenanthrene-9,10-dione
CID 67151037
[9-(2-methylpropanoyloxymethyl)fluoren-9-yl]methyl 2-methylpropanoate
CID 126613610
2-chlorodibenzothiophene 5-oxide
CID 155771931

Frequently Asked Questions

What is the IUPAC name of (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate?
The IUPAC name of (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate (CID 156632122) is (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate.
What is the SMILES notation for (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate?
The canonical SMILES for (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate is CC(C)C(=O)OC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21.
What is the InChIKey of (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate?
The InChIKey is IDEHKLGFNVFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-10(2)17(21)23-18(24-22)14-6-4-3-5-12(14)16(20)13-9-11(19)7-8-15(13)18/h3-10,22H,1-2H3.
What are the key properties of (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate?
(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate has a molecular weight of 346.77 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate is sourced from PubChem (CID 156632122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).