1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene

C15H14Br2O3 — CID 23431843

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene
SMILESCOc1cc(OC)cc(Oc2cc(Br)ccc2CBr)c1
InChIInChI=1S/C15H14Br2O3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(17)4-3-10(15)9-16/h3-8H,9H2,1-2H3
InChIKeyRQNFTOQVMALNMX-UHFFFAOYSA-N
MW402.08 g/mol
LogP5.15
Rot. Bonds5

About 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene (PubChem CID 23431843) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene
PubChem CID23431843
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene
SMILESCOc1cc(OC)cc(Oc2cc(Br)ccc2CBr)c1
InChIInChI=1S/C15H14Br2O3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(17)4-3-10(15)9-16/h3-8H,9H2,1-2H3
InChIKeyRQNFTOQVMALNMX-UHFFFAOYSA-N
XLogP5.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.08
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene (CID 23431843) is 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene is COc1cc(OC)cc(Oc2cc(Br)ccc2CBr)c1.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene?
The InChIKey is RQNFTOQVMALNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O3/c1-18-12-6-13(19-2)8-14(7-12)20-15-5-11(17)4-3-10(15)9-16/h3-8H,9H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene has a molecular weight of 402.08 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenoxy]-3,5-dimethoxybenzene is sourced from PubChem (CID 23431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).