1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene

C15H13Br2IO2 — CID 63440645

IUPAC1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C15H13Br2IO2/c1-19-13-7-11(12(16)8-14(13)20-2)15(17)9-3-5-10(18)6-4-9/h3-8,15H,1-2H3
InChIKeyPDRRPJAAZGCPDX-UHFFFAOYSA-N
MW511.98 g/mol
LogP5.56
Rot. Bonds4

About 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene

1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene (PubChem CID 63440645) has the molecular formula C15H13Br2IO2 and a molecular weight of 511.98 g/mol. Its IUPAC name is 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
PubChem CID63440645
Molecular FormulaC15H13Br2IO2
Molecular Weight511.98 g/mol
Exact Mass509.83
IUPAC Name1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C15H13Br2IO2/c1-19-13-7-11(12(16)8-14(13)20-2)15(17)9-3-5-10(18)6-4-9/h3-8,15H,1-2H3
InChIKeyPDRRPJAAZGCPDX-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 55.56
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

1-(2-bromo-4,5-dimethoxyphenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43485032
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964668
1-bromo-4-[bromo-(4-methoxyphenyl)methyl]-2,5-dimethoxybenzene
CID 105057422
1-bromo-2-[bromo-(3-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63440568
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-bromo-5-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]furan
CID 63440860
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
CID 81124391
(4,5-dimethoxy-2-methylphenyl)-(4-iodophenyl)methanol
CID 61080761
3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylfuran
CID 61096737

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene (CID 63440645) is 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene is COc1cc(Br)c(C(Br)c2ccc(I)cc2)cc1OC.
What is the InChIKey of 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene?
The InChIKey is PDRRPJAAZGCPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2IO2/c1-19-13-7-11(12(16)8-14(13)20-2)15(17)9-3-5-10(18)6-4-9/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene?
1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene has a molecular weight of 511.98 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene is sourced from PubChem (CID 63440645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).