acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide

C20H24Cl2N2O6 — CID 159033752

IUPACacetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide
SMILESCC(=O)Nc1cc(C)cc(Cl)c1.CC(=O)OOOC(C)=O.Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C9H10ClNO.C7H8ClN.C4H6O5/c1-6-3-8(10)5-9(4-6)11-7(2)12;1-5-2-6(8)4-7(9)3-5;1-3(5)7-9-8-4(2)6/h3-5H,1-2H3,(H,11,12);2-4H,9H2,1H3;1-2H3
InChIKeyJVEXSYWANNRAKE-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.80
Rot. Bonds3

About acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide

acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide (PubChem CID 159033752) has the molecular formula C20H24Cl2N2O6 and a molecular weight of 459.33 g/mol. Its IUPAC name is acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide.

Molecular Properties

Compound Nameacetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide
PubChem CID159033752
Molecular FormulaC20H24Cl2N2O6
Molecular Weight459.33 g/mol
Exact Mass458.10
IUPAC Nameacetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide
SMILESCC(=O)Nc1cc(C)cc(Cl)c1.CC(=O)OOOC(C)=O.Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C9H10ClNO.C7H8ClN.C4H6O5/c1-6-3-8(10)5-9(4-6)11-7(2)12;1-5-2-6(8)4-7(9)3-5;1-3(5)7-9-8-4(2)6/h3-5H,1-2H3,(H,11,12);2-4H,9H2,1H3;1-2H3
InChIKeyJVEXSYWANNRAKE-UHFFFAOYSA-N
XLogP4.80
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide?
The IUPAC name of acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide (CID 159033752) is acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide.
What is the SMILES notation for acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide?
The canonical SMILES for acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide is CC(=O)Nc1cc(C)cc(Cl)c1.CC(=O)OOOC(C)=O.Cc1cc(N)cc(Cl)c1.
What is the InChIKey of acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide?
The InChIKey is JVEXSYWANNRAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO.C7H8ClN.C4H6O5/c1-6-3-8(10)5-9(4-6)11-7(2)12;1-5-2-6(8)4-7(9)3-5;1-3(5)7-9-8-4(2)6/h3-5H,1-2H3,(H,11,12);2-4H,9H2,1H3;1-2H3.
What are the key properties of acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide?
acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide has a molecular weight of 459.33 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy ethaneperoxoate;3-chloro-5-methylaniline;N-(3-chloro-5-methylphenyl)acetamide is sourced from PubChem (CID 159033752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).