2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene

C23H23BrO2 — CID 172595637

IUPAC2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene
SMILESCCCc1cc(OCc2ccccc2)c(Br)c(OCc2ccccc2)c1
InChIInChI=1S/C23H23BrO2/c1-2-9-20-14-21(25-16-18-10-5-3-6-11-18)23(24)22(15-20)26-17-19-12-7-4-8-13-19/h3-8,10-15H,2,9,16-17H2,1H3
InChIKeyATLHCONKJYBHOZ-UHFFFAOYSA-N
MW411.34 g/mol
LogP6.56
Rot. Bonds8

About 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene

2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene (PubChem CID 172595637) has the molecular formula C23H23BrO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene
PubChem CID172595637
Molecular FormulaC23H23BrO2
Molecular Weight411.34 g/mol
Exact Mass410.09
IUPAC Name2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene
SMILESCCCc1cc(OCc2ccccc2)c(Br)c(OCc2ccccc2)c1
InChIInChI=1S/C23H23BrO2/c1-2-9-20-14-21(25-16-18-10-5-3-6-11-18)23(24)22(15-20)26-17-19-12-7-4-8-13-19/h3-8,10-15H,2,9,16-17H2,1H3
InChIKeyATLHCONKJYBHOZ-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 56.56
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(phenylmethoxy)-5-propylbenzene?
The IUPAC name of 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene (CID 172595637) is 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene.
What is the SMILES notation for 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene?
The canonical SMILES for 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene is CCCc1cc(OCc2ccccc2)c(Br)c(OCc2ccccc2)c1.
What is the InChIKey of 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene?
The InChIKey is ATLHCONKJYBHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO2/c1-2-9-20-14-21(25-16-18-10-5-3-6-11-18)23(24)22(15-20)26-17-19-12-7-4-8-13-19/h3-8,10-15H,2,9,16-17H2,1H3.
What are the key properties of 2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene?
2-bromo-1,3-bis(phenylmethoxy)-5-propylbenzene has a molecular weight of 411.34 g/mol, XLogP of 6.56, 8 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(phenylmethoxy)-5-propylbenzene is sourced from PubChem (CID 172595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).