1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene

C25H27BrO6 — CID 15778113

IUPAC1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene
SMILESCOc1cc(COc2cc(CBr)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1
InChIInChI=1S/C25H27BrO6/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13H,14-16H2,1-4H3
InChIKeyRLACLNXCSSBIKS-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.77
Rot. Bonds11

About 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene

1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene (PubChem CID 15778113) has the molecular formula C25H27BrO6 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene
PubChem CID15778113
Molecular FormulaC25H27BrO6
Molecular Weight503.39 g/mol
Exact Mass502.10
IUPAC Name1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene
SMILESCOc1cc(COc2cc(CBr)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1
InChIInChI=1S/C25H27BrO6/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13H,14-16H2,1-4H3
InChIKeyRLACLNXCSSBIKS-UHFFFAOYSA-N
XLogP5.77
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene (CID 15778113) is 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene is COc1cc(COc2cc(CBr)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1.
What is the InChIKey of 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene?
The InChIKey is RLACLNXCSSBIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO6/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13H,14-16H2,1-4H3.
What are the key properties of 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene?
1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene has a molecular weight of 503.39 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene is sourced from PubChem (CID 15778113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).