1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene

C19H20BrIO — CID 69260330

IUPAC1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene
SMILESCCc1ccc(Cc2cc(I)c(OC3CCC3)cc2Br)cc1
InChIInChI=1S/C19H20BrIO/c1-2-13-6-8-14(9-7-13)10-15-11-18(21)19(12-17(15)20)22-16-4-3-5-16/h6-9,11-12,16H,2-5,10H2,1H3
InChIKeyUKYROAIJDRJTKF-UHFFFAOYSA-N
MW471.18 g/mol
LogP6.14
Rot. Bonds5

About 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene

1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene (PubChem CID 69260330) has the molecular formula C19H20BrIO and a molecular weight of 471.18 g/mol. Its IUPAC name is 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene.

Molecular Properties

Compound Name1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene
PubChem CID69260330
Molecular FormulaC19H20BrIO
Molecular Weight471.18 g/mol
Exact Mass469.97
IUPAC Name1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene
SMILESCCc1ccc(Cc2cc(I)c(OC3CCC3)cc2Br)cc1
InChIInChI=1S/C19H20BrIO/c1-2-13-6-8-14(9-7-13)10-15-11-18(21)19(12-17(15)20)22-16-4-3-5-16/h6-9,11-12,16H,2-5,10H2,1H3
InChIKeyUKYROAIJDRJTKF-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.18
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene?
The IUPAC name of 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene (CID 69260330) is 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene.
What is the SMILES notation for 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene?
The canonical SMILES for 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene is CCc1ccc(Cc2cc(I)c(OC3CCC3)cc2Br)cc1.
What is the InChIKey of 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene?
The InChIKey is UKYROAIJDRJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrIO/c1-2-13-6-8-14(9-7-13)10-15-11-18(21)19(12-17(15)20)22-16-4-3-5-16/h6-9,11-12,16H,2-5,10H2,1H3.
What are the key properties of 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene?
1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene has a molecular weight of 471.18 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene is sourced from PubChem (CID 69260330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).