2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran

C15H16BrClO — CID 79084467

IUPAC2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran
SMILESCCc1ccc(C(Br)c2cc(C)c(Cl)cc2C)o1
InChIInChI=1S/C15H16BrClO/c1-4-11-5-6-14(18-11)15(16)12-7-10(3)13(17)8-9(12)2/h5-8,15H,4H2,1-3H3
InChIKeySQLXPFPCLOJSBP-UHFFFAOYSA-N
MW327.65 g/mol
LogP5.60
Rot. Bonds3

About 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran

2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran (PubChem CID 79084467) has the molecular formula C15H16BrClO and a molecular weight of 327.65 g/mol. Its IUPAC name is 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran.

Molecular Properties

Compound Name2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran
PubChem CID79084467
Molecular FormulaC15H16BrClO
Molecular Weight327.65 g/mol
Exact Mass326.01
IUPAC Name2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran
SMILESCCc1ccc(C(Br)c2cc(C)c(Cl)cc2C)o1
InChIInChI=1S/C15H16BrClO/c1-4-11-5-6-14(18-11)15(16)12-7-10(3)13(17)8-9(12)2/h5-8,15H,4H2,1-3H3
InChIKeySQLXPFPCLOJSBP-UHFFFAOYSA-N
XLogP5.60
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 23266448
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CID 20647230
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CID 20647227
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CID 21064435
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CID 86670239
CID 86670239
CID 123366130
CID 123366130
CID 123607868
CID 123607868
CID 126610083
CID 126610083
CID 141963421
CID 141963421
CID 145085722
CID 145085722
CID 173231916
CID 173231916
CID 5733675
CID 5733675

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran?
The IUPAC name of 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran (CID 79084467) is 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran.
What is the SMILES notation for 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran?
The canonical SMILES for 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran is CCc1ccc(C(Br)c2cc(C)c(Cl)cc2C)o1.
What is the InChIKey of 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran?
The InChIKey is SQLXPFPCLOJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClO/c1-4-11-5-6-14(18-11)15(16)12-7-10(3)13(17)8-9(12)2/h5-8,15H,4H2,1-3H3.
What are the key properties of 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran?
2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran has a molecular weight of 327.65 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]-5-ethylfuran is sourced from PubChem (CID 79084467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).