4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene

C15H13BrClIO — CID 114033411

IUPAC4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
SMILESCCOc1ccc(C(Cl)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C15H13BrClIO/c1-2-19-12-6-3-10(4-7-12)15(17)13-9-11(16)5-8-14(13)18/h3-9,15H,2H2,1H3
InChIKeyQMNLHLOHLCJELW-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.78
Rot. Bonds4

About 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene

4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene (PubChem CID 114033411) has the molecular formula C15H13BrClIO and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene.

Molecular Properties

Compound Name4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
PubChem CID114033411
Molecular FormulaC15H13BrClIO
Molecular Weight451.53 g/mol
Exact Mass449.89
IUPAC Name4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
SMILESCCOc1ccc(C(Cl)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C15H13BrClIO/c1-2-19-12-6-3-10(4-7-12)15(17)13-9-11(16)5-8-14(13)18/h3-9,15H,2H2,1H3
InChIKeyQMNLHLOHLCJELW-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
1-(5-bromo-2-chlorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481853
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
(4-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanol
CID 61101078
4-bromo-2-[bromo-(3-chloro-4-iodophenyl)methyl]-1-ethoxybenzene
CID 103211002
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
[(2,5-dibromophenyl)-(4-ethoxyphenyl)methyl]hydrazine
CID 105300739
4-bromo-1-ethoxy-2-iodobenzene
CID 81479588
5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
CID 114033434
1,4-dibromo-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 55199070
5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63429318
2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63429360

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene?
The IUPAC name of 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene (CID 114033411) is 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene.
What is the SMILES notation for 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene?
The canonical SMILES for 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene is CCOc1ccc(C(Cl)c2cc(Br)ccc2I)cc1.
What is the InChIKey of 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene?
The InChIKey is QMNLHLOHLCJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClIO/c1-2-19-12-6-3-10(4-7-12)15(17)13-9-11(16)5-8-14(13)18/h3-9,15H,2H2,1H3.
What are the key properties of 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene?
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene has a molecular weight of 451.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene is sourced from PubChem (CID 114033411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).