2-bromo-1,3-bis(3-phenylphenoxy)benzene

C30H21BrO2 — CID 118220039

IUPAC2-bromo-1,3-bis(3-phenylphenoxy)benzene
SMILESBrc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H21BrO2/c31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-21H
InChIKeyWMUJIJIOFPDVQO-UHFFFAOYSA-N
MW493.40 g/mol
LogP9.37
Rot. Bonds6

About 2-bromo-1,3-bis(3-phenylphenoxy)benzene

2-bromo-1,3-bis(3-phenylphenoxy)benzene (PubChem CID 118220039) has the molecular formula C30H21BrO2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-bromo-1,3-bis(3-phenylphenoxy)benzene.

Molecular Properties

Compound Name2-bromo-1,3-bis(3-phenylphenoxy)benzene
PubChem CID118220039
Molecular FormulaC30H21BrO2
Molecular Weight493.40 g/mol
Exact Mass492.07
IUPAC Name2-bromo-1,3-bis(3-phenylphenoxy)benzene
SMILESBrc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H21BrO2/c31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-21H
InChIKeyWMUJIJIOFPDVQO-UHFFFAOYSA-N
XLogP9.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis(3-phenylphenoxy)benzene?
The IUPAC name of 2-bromo-1,3-bis(3-phenylphenoxy)benzene (CID 118220039) is 2-bromo-1,3-bis(3-phenylphenoxy)benzene.
What is the SMILES notation for 2-bromo-1,3-bis(3-phenylphenoxy)benzene?
The canonical SMILES for 2-bromo-1,3-bis(3-phenylphenoxy)benzene is Brc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-bromo-1,3-bis(3-phenylphenoxy)benzene?
The InChIKey is WMUJIJIOFPDVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrO2/c31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-21H.
What are the key properties of 2-bromo-1,3-bis(3-phenylphenoxy)benzene?
2-bromo-1,3-bis(3-phenylphenoxy)benzene has a molecular weight of 493.40 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(3-phenylphenoxy)benzene is sourced from PubChem (CID 118220039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).