benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride

C27H27ClN2O4 — CID 11641493

IUPACbenzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.O=C(OOC(=O)c1ccccc1)c1ccccc1.c1ccc2c(c1)CCCC2C1=NCCN1
InChIInChI=1S/C14H10O4.C13H16N2.ClH/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-10H;1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
InChIKeyPORHVFXUIKGPKV-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.15
Rot. Bonds3

About benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride

benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 11641493) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID11641493
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Namebenzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.O=C(OOC(=O)c1ccccc1)c1ccccc1.c1ccc2c(c1)CCCC2C1=NCCN1
InChIInChI=1S/C14H10O4.C13H16N2.ClH/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-10H;1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
InChIKeyPORHVFXUIKGPKV-UHFFFAOYSA-N
XLogP5.15
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride (CID 11641493) is benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride is Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1.c1ccc2c(c1)CCCC2C1=NCCN1.
What is the InChIKey of benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is PORHVFXUIKGPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C13H16N2.ClH/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-10H;1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H.
What are the key properties of benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 478.98 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 11641493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).