[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate

C30H26O4 — CID 155660856

IUPAC[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate
SMILESCc1ccc(-c2cccc(C(=O)OOC(=O)c3cccc(-c4ccc(C)cc4)c3C)c2C)cc1
InChIInChI=1S/C30H26O4/c1-19-11-15-23(16-12-19)25-7-5-9-27(21(25)3)29(31)33-34-30(32)28-10-6-8-26(22(28)4)24-17-13-20(2)14-18-24/h5-18H,1-4H3
InChIKeyWTYVCOUXSRYILD-UHFFFAOYSA-N
MW450.53 g/mol
LogP7.18
Rot. Bonds4

About [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate

[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate (PubChem CID 155660856) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate.

Molecular Properties

Compound Name[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate
PubChem CID155660856
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate
SMILESCc1ccc(-c2cccc(C(=O)OOC(=O)c3cccc(-c4ccc(C)cc4)c3C)c2C)cc1
InChIInChI=1S/C30H26O4/c1-19-11-15-23(16-12-19)25-7-5-9-27(21(25)3)29(31)33-34-30(32)28-10-6-8-26(22(28)4)24-17-13-20(2)14-18-24/h5-18H,1-4H3
InChIKeyWTYVCOUXSRYILD-UHFFFAOYSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 57.18
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'}

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Related Compounds

bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
2-methyl-1-[2-methyl-3-(4-methylphenyl)phenyl]-3-(4-methylphenyl)benzene
CID 157107498
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
3-(4-carbamoylphenyl)-2-methylbenzamide
CID 142234792
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
N-hydroxy-2-methyl-3-phenylbenzamide
CID 54333518
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2,6-bis(4-methylphenyl)benzamide
CID 11301076
2,2-dichloro-1-(2-methyl-3-phenylphenyl)ethanone
CID 146007388

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate?
The IUPAC name of [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate (CID 155660856) is [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate.
What is the SMILES notation for [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate?
The canonical SMILES for [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate is Cc1ccc(-c2cccc(C(=O)OOC(=O)c3cccc(-c4ccc(C)cc4)c3C)c2C)cc1.
What is the InChIKey of [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate?
The InChIKey is WTYVCOUXSRYILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-19-11-15-23(16-12-19)25-7-5-9-27(21(25)3)29(31)33-34-30(32)28-10-6-8-26(22(28)4)24-17-13-20(2)14-18-24/h5-18H,1-4H3.
What are the key properties of [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate?
[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate has a molecular weight of 450.53 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate is sourced from PubChem (CID 155660856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).