1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid

C30H34BIO2 — CID 160549881

IUPAC1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid
SMILESCCc1ccccc1-c1ccc(C)cc1.CCc1ccccc1I.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H16.C8H9I.C7H9BO2/c1-3-13-6-4-5-7-15(13)14-10-8-12(2)9-11-14;1-2-7-5-3-4-6-8(7)9;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3H2,1-2H3;3-6H,2H2,1H3;2-5,9-10H,1H3
InChIKeyQXXONNFVXTYJJV-UHFFFAOYSA-N
MW564.32 g/mol
LogP6.75
Rot. Bonds4

About 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid

1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid (PubChem CID 160549881) has the molecular formula C30H34BIO2 and a molecular weight of 564.32 g/mol. Its IUPAC name is 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid
PubChem CID160549881
Molecular FormulaC30H34BIO2
Molecular Weight564.32 g/mol
Exact Mass564.17
IUPAC Name1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid
SMILESCCc1ccccc1-c1ccc(C)cc1.CCc1ccccc1I.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H16.C8H9I.C7H9BO2/c1-3-13-6-4-5-7-15(13)14-10-8-12(2)9-11-14;1-2-7-5-3-4-6-8(7)9;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3H2,1-2H3;3-6H,2H2,1H3;2-5,9-10H,1H3
InChIKeyQXXONNFVXTYJJV-UHFFFAOYSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.32
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(2-propylphenyl)phenyl]boronic acid
CID 141105485
(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
2-[2-(4-methylphenyl)phenyl]acetyl chloride
CID 23292502
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
4-(2-ethylphenyl)benzamide
CID 69080578
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
1-methyl-4-[2-(nitrosomethyl)phenyl]benzene
CID 54442957
1-(2,2-dimethylpropyl)-2-(4-methylphenyl)benzene;methane
CID 161201714
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
2-ethyl-4-(2-iodophenyl)-1-methylbenzene
CID 142879515
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid?
The IUPAC name of 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid (CID 160549881) is 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid.
What is the SMILES notation for 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid?
The canonical SMILES for 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid is CCc1ccccc1-c1ccc(C)cc1.CCc1ccccc1I.Cc1ccc(B(O)O)cc1.
What is the InChIKey of 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid?
The InChIKey is QXXONNFVXTYJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C8H9I.C7H9BO2/c1-3-13-6-4-5-7-15(13)14-10-8-12(2)9-11-14;1-2-7-5-3-4-6-8(7)9;1-6-2-4-7(5-3-6)8(9)10/h4-11H,3H2,1-2H3;3-6H,2H2,1H3;2-5,9-10H,1H3.
What are the key properties of 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid?
1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid has a molecular weight of 564.32 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodobenzene;1-ethyl-2-(4-methylphenyl)benzene;(4-methylphenyl)boronic acid is sourced from PubChem (CID 160549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).