ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate

C18H15ClO6 — CID 156632204

IUPACethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
SMILESCCOC(=O)COC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClO6/c1-2-23-16(20)10-24-18(25-22)14-6-4-3-5-12(14)17(21)13-9-11(19)7-8-15(13)18/h3-9,22H,2,10H2,1H3
InChIKeyAROGLRFDUVDBCE-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate (PubChem CID 156632204) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
PubChem CID156632204
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Nameethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
SMILESCCOC(=O)COC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClO6/c1-2-23-16(20)10-24-18(25-22)14-6-4-3-5-12(14)17(21)13-9-11(19)7-8-15(13)18/h3-9,22H,2,10H2,1H3
InChIKeyAROGLRFDUVDBCE-UHFFFAOYSA-N
XLogP3.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.15
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'}

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Related Compounds

methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
CID 156632122
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
ethyl 2-[2-chloro-11-(2-ethoxy-2-oxoethyl)indeno[1,2-b]quinolin-11-yl]acetate
CID 167026220
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
CID 156632293
ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
CID 1324447
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The IUPAC name of ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate (CID 156632204) is ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate is CCOC(=O)COC1(OO)c2ccccc2C(=O)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
The InChIKey is AROGLRFDUVDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO6/c1-2-23-16(20)10-24-18(25-22)14-6-4-3-5-12(14)17(21)13-9-11(19)7-8-15(13)18/h3-9,22H,2,10H2,1H3.
What are the key properties of ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate?
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate has a molecular weight of 362.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate is sourced from PubChem (CID 156632204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).