4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene

C15H13BrClIO2 — CID 103210804

IUPAC4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(I)c(Cl)c2)cc1OC
InChIInChI=1S/C15H13BrClIO2/c1-19-13-6-4-10(8-14(13)20-2)15(16)9-3-5-12(18)11(17)7-9/h3-8,15H,1-2H3
InChIKeyHDQIUHZPPMADNP-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.45
Rot. Bonds4

About 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene

4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene (PubChem CID 103210804) has the molecular formula C15H13BrClIO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene
PubChem CID103210804
Molecular FormulaC15H13BrClIO2
Molecular Weight467.53 g/mol
Exact Mass465.88
IUPAC Name4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2ccc(I)c(Cl)c2)cc1OC
InChIInChI=1S/C15H13BrClIO2/c1-19-13-6-4-10(8-14(13)20-2)15(16)9-3-5-12(18)11(17)7-9/h3-8,15H,1-2H3
InChIKeyHDQIUHZPPMADNP-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
(3-chloro-4-iodophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 103219970
(5-bromo-2-methoxyphenyl)-(3-chloro-4-iodophenyl)methanol
CID 103210037
1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
CID 107980871
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 103210753
4-bromo-2-[bromo-(3-chloro-4-iodophenyl)methyl]-1-ethoxybenzene
CID 103211002
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)ethanol
CID 103216677
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
CID 82890864
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene (CID 103210804) is 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene is COc1ccc(C(Br)c2ccc(I)c(Cl)c2)cc1OC.
What is the InChIKey of 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene?
The InChIKey is HDQIUHZPPMADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClIO2/c1-19-13-6-4-10(8-14(13)20-2)15(16)9-3-5-12(18)11(17)7-9/h3-8,15H,1-2H3.
What are the key properties of 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene?
4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene has a molecular weight of 467.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 103210804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).