2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran

C17H15BrO2 — CID 2751420

IUPAC2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
SMILESCc1ccc(C(c2ccc(Br)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15BrO2/c1-11-3-9-15(19-11)17(16-10-4-12(2)20-16)13-5-7-14(18)8-6-13/h3-10,17H,1-2H3
InChIKeyOPKLDYDOSFGXEK-UHFFFAOYSA-N
MW331.21 g/mol
LogP5.43
Rot. Bonds3

About 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran

2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran (PubChem CID 2751420) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran.

Molecular Properties

Compound Name2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
PubChem CID2751420
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
SMILESCc1ccc(C(c2ccc(Br)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15BrO2/c1-11-3-9-15(19-11)17(16-10-4-12(2)20-16)13-5-7-14(18)8-6-13/h3-10,17H,1-2H3
InChIKeyOPKLDYDOSFGXEK-UHFFFAOYSA-N
XLogP5.43
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.21
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran?
The IUPAC name of 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran (CID 2751420) is 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran.
What is the SMILES notation for 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran?
The canonical SMILES for 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran is Cc1ccc(C(c2ccc(Br)cc2)c2ccc(C)o2)o1.
What is the InChIKey of 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran?
The InChIKey is OPKLDYDOSFGXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-11-3-9-15(19-11)17(16-10-4-12(2)20-16)13-5-7-14(18)8-6-13/h3-10,17H,1-2H3.
What are the key properties of 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran?
2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran has a molecular weight of 331.21 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran is sourced from PubChem (CID 2751420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).