4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran

C13H12BrClO2 — CID 114822384

IUPAC4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
SMILESCOc1ccc(C(Cl)c2coc(C)c2)cc1Br
InChIInChI=1S/C13H12BrClO2/c1-8-5-10(7-17-8)13(15)9-3-4-12(16-2)11(14)6-9/h3-7,13H,1-2H3
InChIKeyPPQQDAHKRYNBRO-UHFFFAOYSA-N
MW315.59 g/mol
LogP4.69
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran

4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran (PubChem CID 114822384) has the molecular formula C13H12BrClO2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
PubChem CID114822384
Molecular FormulaC13H12BrClO2
Molecular Weight315.59 g/mol
Exact Mass313.97
IUPAC Name4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
SMILESCOc1ccc(C(Cl)c2coc(C)c2)cc1Br
InChIInChI=1S/C13H12BrClO2/c1-8-5-10(7-17-8)13(15)9-3-4-12(16-2)11(14)6-9/h3-7,13H,1-2H3
InChIKeyPPQQDAHKRYNBRO-UHFFFAOYSA-N
XLogP4.69
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 54.69
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-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
CID 63427689
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
4-[chloro-(4-methylphenyl)methyl]-2-methylfuran
CID 114822398
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 63434925
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
CID 63427355
(3-bromo-4-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61080516

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran (CID 114822384) is 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran is COc1ccc(C(Cl)c2coc(C)c2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran?
The InChIKey is PPQQDAHKRYNBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2/c1-8-5-10(7-17-8)13(15)9-3-4-12(16-2)11(14)6-9/h3-7,13H,1-2H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran?
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran has a molecular weight of 315.59 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran is sourced from PubChem (CID 114822384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).