2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane

C30H42BrIO2 — CID 15339733

IUPAC2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane
SMILESCCCCCCc1cc(-c2ccc(Br)cc2COC2CCCCO2)c(CCCCCC)cc1I
InChIInChI=1S/C30H42BrIO2/c1-3-5-7-9-13-23-21-29(32)24(14-10-8-6-4-2)20-28(23)27-17-16-26(31)19-25(27)22-34-30-15-11-12-18-33-30/h16-17,19-21,30H,3-15,18,22H2,1-2H3
InChIKeyVZZBIBWVQDCFCT-UHFFFAOYSA-N
MW641.47 g/mol
LogP10.01
Rot. Bonds14

About 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane

2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane (PubChem CID 15339733) has the molecular formula C30H42BrIO2 and a molecular weight of 641.47 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane
PubChem CID15339733
Molecular FormulaC30H42BrIO2
Molecular Weight641.47 g/mol
Exact Mass640.14
IUPAC Name2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane
SMILESCCCCCCc1cc(-c2ccc(Br)cc2COC2CCCCO2)c(CCCCCC)cc1I
InChIInChI=1S/C30H42BrIO2/c1-3-5-7-9-13-23-21-29(32)24(14-10-8-6-4-2)20-28(23)27-17-16-26(31)19-25(27)22-34-30-15-11-12-18-33-30/h16-17,19-21,30H,3-15,18,22H2,1-2H3
InChIKeyVZZBIBWVQDCFCT-UHFFFAOYSA-N
XLogP10.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane?
The IUPAC name of 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane (CID 15339733) is 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane.
What is the SMILES notation for 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane?
The canonical SMILES for 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane is CCCCCCc1cc(-c2ccc(Br)cc2COC2CCCCO2)c(CCCCCC)cc1I.
What is the InChIKey of 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane?
The InChIKey is VZZBIBWVQDCFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrIO2/c1-3-5-7-9-13-23-21-29(32)24(14-10-8-6-4-2)20-28(23)27-17-16-26(31)19-25(27)22-34-30-15-11-12-18-33-30/h16-17,19-21,30H,3-15,18,22H2,1-2H3.
What are the key properties of 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane?
2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane has a molecular weight of 641.47 g/mol, XLogP of 10.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2,5-dihexyl-4-iodophenyl)phenyl]methoxy]oxane is sourced from PubChem (CID 15339733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).