2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione

C30H32O4 — CID 102106559

IUPAC2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCC(C)(C)OOC1(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)CCCc2ccccc21
InChIInChI=1S/C30H32O4/c1-29(2,3)33-34-30(20-12-18-22-13-10-11-19-26(22)30)21-25(27(31)23-14-6-4-7-15-23)28(32)24-16-8-5-9-17-24/h4-11,13-17,19,25H,12,18,20-21H2,1-3H3
InChIKeyZWQIPHIZUJJAGN-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.74
Rot. Bonds8

About 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione

2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 102106559) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione
PubChem CID102106559
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCC(C)(C)OOC1(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)CCCc2ccccc21
InChIInChI=1S/C30H32O4/c1-29(2,3)33-34-30(20-12-18-22-13-10-11-19-26(22)30)21-25(27(31)23-14-6-4-7-15-23)28(32)24-16-8-5-9-17-24/h4-11,13-17,19,25H,12,18,20-21H2,1-3H3
InChIKeyZWQIPHIZUJJAGN-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114989948
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
1-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 43809321
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3-methylbutan-2-ol
CID 79127744
tert-butyl N-[(2R)-1-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 95177131
2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
CID 122066718
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
2-(1-amino-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 64663881
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione (CID 102106559) is 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione is CC(C)(C)OOC1(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)CCCc2ccccc21.
What is the InChIKey of 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is ZWQIPHIZUJJAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-29(2,3)33-34-30(20-12-18-22-13-10-11-19-26(22)30)21-25(27(31)23-14-6-4-7-15-23)28(32)24-16-8-5-9-17-24/h4-11,13-17,19,25H,12,18,20-21H2,1-3H3.
What are the key properties of 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione?
2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 456.58 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylperoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 102106559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).