1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene

C15H14BrIO — CID 55224846

IUPAC1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
SMILESCOc1cccc(CC(Br)c2cccc(I)c2)c1
InChIInChI=1S/C15H14BrIO/c1-18-14-7-2-4-11(8-14)9-15(16)12-5-3-6-13(17)10-12/h2-8,10,15H,9H2,1H3
InChIKeyNDXDCUDNLOKIOB-UHFFFAOYSA-N
MW417.08 g/mol
LogP4.98
Rot. Bonds4

About 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene

1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene (PubChem CID 55224846) has the molecular formula C15H14BrIO and a molecular weight of 417.08 g/mol. Its IUPAC name is 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
PubChem CID55224846
Molecular FormulaC15H14BrIO
Molecular Weight417.08 g/mol
Exact Mass415.93
IUPAC Name1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
SMILESCOc1cccc(CC(Br)c2cccc(I)c2)c1
InChIInChI=1S/C15H14BrIO/c1-18-14-7-2-4-11(8-14)9-15(16)12-5-3-6-13(17)10-12/h2-8,10,15H,9H2,1H3
InChIKeyNDXDCUDNLOKIOB-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 54.98
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

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
2-[2-bromo-2-(3-iodophenyl)ethyl]naphthalene
CID 63544103
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene (CID 55224846) is 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene is COc1cccc(CC(Br)c2cccc(I)c2)c1.
What is the InChIKey of 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene?
The InChIKey is NDXDCUDNLOKIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIO/c1-18-14-7-2-4-11(8-14)9-15(16)12-5-3-6-13(17)10-12/h2-8,10,15H,9H2,1H3.
What are the key properties of 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene?
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene has a molecular weight of 417.08 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene is sourced from PubChem (CID 55224846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).