3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran

C17H20Br2O2 — CID 104662177

IUPAC3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
SMILESCCCOc1ccc(C(Br)c2c(C)oc(C)c2C)cc1Br
InChIInChI=1S/C17H20Br2O2/c1-5-8-20-15-7-6-13(9-14(15)18)17(19)16-10(2)11(3)21-12(16)4/h6-7,9,17H,5,8H2,1-4H3
InChIKeyXDQDUYBVIHKVJA-UHFFFAOYSA-N
MW416.15 g/mol
LogP6.24
Rot. Bonds5

About 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran

3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran (PubChem CID 104662177) has the molecular formula C17H20Br2O2 and a molecular weight of 416.15 g/mol. Its IUPAC name is 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
PubChem CID104662177
Molecular FormulaC17H20Br2O2
Molecular Weight416.15 g/mol
Exact Mass413.98
IUPAC Name3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
SMILESCCCOc1ccc(C(Br)c2c(C)oc(C)c2C)cc1Br
InChIInChI=1S/C17H20Br2O2/c1-5-8-20-15-7-6-13(9-14(15)18)17(19)16-10(2)11(3)21-12(16)4/h6-7,9,17H,5,8H2,1-4H3
InChIKeyXDQDUYBVIHKVJA-UHFFFAOYSA-N
XLogP6.24
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.15
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2-bromo-4-(1-bromononyl)-1-propoxybenzene
CID 104662164
2-bromo-4-methyl-1-propoxybenzene
CID 21057754

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran (CID 104662177) is 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran is CCCOc1ccc(C(Br)c2c(C)oc(C)c2C)cc1Br.
What is the InChIKey of 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran?
The InChIKey is XDQDUYBVIHKVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2O2/c1-5-8-20-15-7-6-13(9-14(15)18)17(19)16-10(2)11(3)21-12(16)4/h6-7,9,17H,5,8H2,1-4H3.
What are the key properties of 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran?
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran has a molecular weight of 416.15 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 104662177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).