2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan

C16H18BrClO — CID 55200403

IUPAC2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
SMILESCc1c(C)c(C)c(C(Cl)c2ccc(Br)o2)c(C)c1C
InChIInChI=1S/C16H18BrClO/c1-8-9(2)11(4)15(12(5)10(8)3)16(18)13-6-7-14(17)19-13/h6-7,16H,1-5H3
InChIKeyKQTUNKHWQPHKHJ-UHFFFAOYSA-N
MW341.68 g/mol
LogP5.91
Rot. Bonds2

About 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan

2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan (PubChem CID 55200403) has the molecular formula C16H18BrClO and a molecular weight of 341.68 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan.

Molecular Properties

Compound Name2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
PubChem CID55200403
Molecular FormulaC16H18BrClO
Molecular Weight341.68 g/mol
Exact Mass340.02
IUPAC Name2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
SMILESCc1c(C)c(C)c(C(Cl)c2ccc(Br)o2)c(C)c1C
InChIInChI=1S/C16H18BrClO/c1-8-9(2)11(4)15(12(5)10(8)3)16(18)13-6-7-14(17)19-13/h6-7,16H,1-5H3
InChIKeyKQTUNKHWQPHKHJ-UHFFFAOYSA-N
XLogP5.91
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.68
LogP ≤ 55.91
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

2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylfuran
CID 79084543
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084
2-bromo-5-[chloro-(3-chlorothiophen-2-yl)methyl]furan
CID 80530477
2-bromo-5-[chloro-(2,4-dimethoxyphenyl)methyl]furan
CID 61086394
2-bromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]furan
CID 61081362
2-chloro-5-[chloro-(2,4,6-trimethylphenyl)methyl]furan
CID 106688993
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
CID 107955880
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085785
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
CID 113437440
1-(5-bromofuran-2-yl)-1-(3-chloro-2-methylphenyl)-N-methylmethanamine
CID 107096586

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The IUPAC name of 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan (CID 55200403) is 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan.
What is the SMILES notation for 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The canonical SMILES for 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan is Cc1c(C)c(C)c(C(Cl)c2ccc(Br)o2)c(C)c1C.
What is the InChIKey of 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The InChIKey is KQTUNKHWQPHKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClO/c1-8-9(2)11(4)15(12(5)10(8)3)16(18)13-6-7-14(17)19-13/h6-7,16H,1-5H3.
What are the key properties of 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan has a molecular weight of 341.68 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan is sourced from PubChem (CID 55200403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).