2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran

C18H17BrO2 — CID 63543642

IUPAC2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran
SMILESCOc1cccc(CC(Br)c2cc3cc(C)ccc3o2)c1
InChIInChI=1S/C18H17BrO2/c1-12-6-7-17-14(8-12)11-18(21-17)16(19)10-13-4-3-5-15(9-13)20-2/h3-9,11,16H,10H2,1-2H3
InChIKeyOZOHVABXALYVPV-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.43
Rot. Bonds4

About 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran

2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran (PubChem CID 63543642) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran
PubChem CID63543642
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran
SMILESCOc1cccc(CC(Br)c2cc3cc(C)ccc3o2)c1
InChIInChI=1S/C18H17BrO2/c1-12-6-7-17-14(8-12)11-18(21-17)16(19)10-13-4-3-5-15(9-13)20-2/h3-9,11,16H,10H2,1-2H3
InChIKeyOZOHVABXALYVPV-UHFFFAOYSA-N
XLogP5.43
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.43
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-[1-bromo-2-(2-methoxyphenyl)ethyl]-5-methyl-1-benzofuran
CID 63542288
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-benzofuran
CID 63542413
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447610
2-[(3-methoxyphenoxy)methyl]-5-methyl-1-benzofuran
CID 117185258
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
2-(3-fluorophenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 63016416
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran?
The IUPAC name of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran (CID 63543642) is 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran.
What is the SMILES notation for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran?
The canonical SMILES for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran is COc1cccc(CC(Br)c2cc3cc(C)ccc3o2)c1.
What is the InChIKey of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran?
The InChIKey is OZOHVABXALYVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-12-6-7-17-14(8-12)11-18(21-17)16(19)10-13-4-3-5-15(9-13)20-2/h3-9,11,16H,10H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran?
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran has a molecular weight of 345.24 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran is sourced from PubChem (CID 63543642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).