1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene

C15H13BrClIO — CID 114774460

IUPAC1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
SMILESClc1ccc(COC(CI)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrClIO/c16-13-5-3-12(4-6-13)15(9-18)19-10-11-1-7-14(17)8-2-11/h1-8,15H,9-10H2
InChIKeyOGRNWBXGBYMEBT-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.80
Rot. Bonds5

About 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene

1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene (PubChem CID 114774460) has the molecular formula C15H13BrClIO and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
PubChem CID114774460
Molecular FormulaC15H13BrClIO
Molecular Weight451.53 g/mol
Exact Mass449.89
IUPAC Name1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
SMILESClc1ccc(COC(CI)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrClIO/c16-13-5-3-12(4-6-13)15(9-18)19-10-11-1-7-14(17)8-2-11/h1-8,15H,9-10H2
InChIKeyOGRNWBXGBYMEBT-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.80
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

2-[(4-bromophenyl)methoxy]-2-(4-chlorophenyl)-N-ethylethanamine
CID 82806329
1-bromo-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene
CID 114774472
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
2-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)ethanamine
CID 65124981
2-(4-chlorophenyl)-2-phenylmethoxyethanol
CID 15497795
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
CID 114774613
1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774507
1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774807
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
CID 94201521
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene?
The IUPAC name of 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene (CID 114774460) is 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene?
The canonical SMILES for 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene is Clc1ccc(COC(CI)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene?
The InChIKey is OGRNWBXGBYMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClIO/c16-13-5-3-12(4-6-13)15(9-18)19-10-11-1-7-14(17)8-2-11/h1-8,15H,9-10H2.
What are the key properties of 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene?
1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene has a molecular weight of 451.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene is sourced from PubChem (CID 114774460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).