(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate

C26H22O4 — CID 139830003

IUPAC(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate
SMILESCCc1cc(C(=O)OOC(=O)c2cc(CC)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H22O4/c1-3-17-13-19-9-5-7-11-21(19)23(15-17)25(27)29-30-26(28)24-16-18(4-2)14-20-10-6-8-12-22(20)24/h5-16H,3-4H2,1-2H3
InChIKeyGBKCUAPFOZQMEK-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.05
Rot. Bonds4

About (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate

(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate (PubChem CID 139830003) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate.

Molecular Properties

Compound Name(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate
PubChem CID139830003
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate
SMILESCCc1cc(C(=O)OOC(=O)c2cc(CC)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H22O4/c1-3-17-13-19-9-5-7-11-21(19)23(15-17)25(27)29-30-26(28)24-16-18(4-2)14-20-10-6-8-12-22(20)24/h5-16H,3-4H2,1-2H3
InChIKeyGBKCUAPFOZQMEK-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-ethylnaphthalen-1-yl)-phenylmethanone
CID 67944513
propyl naphthalene-1-carboperoxoate
CID 154240919
ethyl 3-hydrazinylnaphthalene-1-carboxylate
CID 67271150
triethylsilyl naphthalene-1-carboperoxoate
CID 158926273
methyl 3-methylsulfinylnaphthalene-1-carboxylate
CID 22622393
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate
CID 158492469
(2-bromo-4-ethylphenyl)-naphthalen-1-ylmethanone
CID 125473498
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
bis(1-ethyl-3,5-dimethylbenzene);naphthalene
CID 165102980
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] naphthalene-1-carboxylate
CID 2450228

Frequently Asked Questions

What is the IUPAC name of (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate?
The IUPAC name of (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate (CID 139830003) is (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate.
What is the SMILES notation for (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate?
The canonical SMILES for (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate is CCc1cc(C(=O)OOC(=O)c2cc(CC)cc3ccccc23)c2ccccc2c1.
What is the InChIKey of (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate?
The InChIKey is GBKCUAPFOZQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-3-17-13-19-9-5-7-11-21(19)23(15-17)25(27)29-30-26(28)24-16-18(4-2)14-20-10-6-8-12-22(20)24/h5-16H,3-4H2,1-2H3.
What are the key properties of (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate?
(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate has a molecular weight of 398.46 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate is sourced from PubChem (CID 139830003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).