1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene

C25H26BrIO — CID 15890784

IUPAC1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene
SMILESCCCCCCOCc1cc(-c2ccc(Br)cc2)cc(-c2ccc(I)cc2)c1
InChIInChI=1S/C25H26BrIO/c1-2-3-4-5-14-28-18-19-15-22(20-6-10-24(26)11-7-20)17-23(16-19)21-8-12-25(27)13-9-21/h6-13,15-17H,2-5,14,18H2,1H3
InChIKeyJKKTUTPWAPHWQJ-UHFFFAOYSA-N
MW549.29 g/mol
LogP8.48
Rot. Bonds9

About 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene

1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene (PubChem CID 15890784) has the molecular formula C25H26BrIO and a molecular weight of 549.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene
PubChem CID15890784
Molecular FormulaC25H26BrIO
Molecular Weight549.29 g/mol
Exact Mass548.02
IUPAC Name1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene
SMILESCCCCCCOCc1cc(-c2ccc(Br)cc2)cc(-c2ccc(I)cc2)c1
InChIInChI=1S/C25H26BrIO/c1-2-3-4-5-14-28-18-19-15-22(20-6-10-24(26)11-7-20)17-23(16-19)21-8-12-25(27)13-9-21/h6-13,15-17H,2-5,14,18H2,1H3
InChIKeyJKKTUTPWAPHWQJ-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.29
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane
CID 15879860
4-(hexoxymethyl)-2,6-diiodopyridine
CID 11525108
2,6-dibromo-4-(hexoxymethyl)pyridine
CID 11002629
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-methyl-4-(octoxymethyl)benzene
CID 86156710
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 10624330

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene?
The IUPAC name of 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene (CID 15890784) is 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene.
What is the SMILES notation for 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene?
The canonical SMILES for 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene is CCCCCCOCc1cc(-c2ccc(Br)cc2)cc(-c2ccc(I)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene?
The InChIKey is JKKTUTPWAPHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrIO/c1-2-3-4-5-14-28-18-19-15-22(20-6-10-24(26)11-7-20)17-23(16-19)21-8-12-25(27)13-9-21/h6-13,15-17H,2-5,14,18H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene?
1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene has a molecular weight of 549.29 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene is sourced from PubChem (CID 15890784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).