3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran

C15H17BrO3 — CID 63017419

IUPAC3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran
SMILESCOc1ccc(CC(Br)c2ccoc2C)cc1OC
InChIInChI=1S/C15H17BrO3/c1-10-12(6-7-19-10)13(16)8-11-4-5-14(17-2)15(9-11)18-3/h4-7,9,13H,8H2,1-3H3
InChIKeySBFDBXQRHHFQLM-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.28
Rot. Bonds5

About 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran

3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran (PubChem CID 63017419) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran.

Molecular Properties

Compound Name3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran
PubChem CID63017419
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran
SMILESCOc1ccc(CC(Br)c2ccoc2C)cc1OC
InChIInChI=1S/C15H17BrO3/c1-10-12(6-7-19-10)13(16)8-11-4-5-14(17-2)15(9-11)18-3/h4-7,9,13H,8H2,1-3H3
InChIKeySBFDBXQRHHFQLM-UHFFFAOYSA-N
XLogP4.28
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]furan
CID 106689725
3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylfuran
CID 61096737
1-(3-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)ethanol
CID 63942827
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 63544125
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran?
The IUPAC name of 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran (CID 63017419) is 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran.
What is the SMILES notation for 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran?
The canonical SMILES for 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran is COc1ccc(CC(Br)c2ccoc2C)cc1OC.
What is the InChIKey of 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran?
The InChIKey is SBFDBXQRHHFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-10-12(6-7-19-10)13(16)8-11-4-5-14(17-2)15(9-11)18-3/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran?
3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran has a molecular weight of 325.20 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran is sourced from PubChem (CID 63017419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).