4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran

C19H16Br2O2 — CID 62705915

IUPAC4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran
SMILESCOc1cccc(-c2oc(-c3ccccc3)c(Br)c2CCBr)c1
InChIInChI=1S/C19H16Br2O2/c1-22-15-9-5-8-14(12-15)18-16(10-11-20)17(21)19(23-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyBTIJOWBJEXXVJQ-UHFFFAOYSA-N
MW436.14 g/mol
LogP6.32
Rot. Bonds5

About 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran

4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran (PubChem CID 62705915) has the molecular formula C19H16Br2O2 and a molecular weight of 436.14 g/mol. Its IUPAC name is 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran.

Molecular Properties

Compound Name4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran
PubChem CID62705915
Molecular FormulaC19H16Br2O2
Molecular Weight436.14 g/mol
Exact Mass433.95
IUPAC Name4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran
SMILESCOc1cccc(-c2oc(-c3ccccc3)c(Br)c2CCBr)c1
InChIInChI=1S/C19H16Br2O2/c1-22-15-9-5-8-14(12-15)18-16(10-11-20)17(21)19(23-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyBTIJOWBJEXXVJQ-UHFFFAOYSA-N
XLogP6.32
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.14
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran?
The IUPAC name of 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran (CID 62705915) is 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran.
What is the SMILES notation for 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran?
The canonical SMILES for 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran is COc1cccc(-c2oc(-c3ccccc3)c(Br)c2CCBr)c1.
What is the InChIKey of 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran?
The InChIKey is BTIJOWBJEXXVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O2/c1-22-15-9-5-8-14(12-15)18-16(10-11-20)17(21)19(23-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran?
4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran has a molecular weight of 436.14 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran is sourced from PubChem (CID 62705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).