methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate

C14H13BrO3 — CID 11738390

IUPACmethyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(Br)cc2)coc1C
InChIInChI=1S/C14H13BrO3/c1-9-13(14(16)17-2)11(8-18-9)7-10-3-5-12(15)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyILXKYEIUIUOEKK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.73
Rot. Bonds3

About methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate

methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate (PubChem CID 11738390) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate
PubChem CID11738390
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Namemethyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(Br)cc2)coc1C
InChIInChI=1S/C14H13BrO3/c1-9-13(14(16)17-2)11(8-18-9)7-10-3-5-12(15)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyILXKYEIUIUOEKK-UHFFFAOYSA-N
XLogP3.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-4-[(4-methylphenyl)methyl]furan-3-carboxylate
CID 11172591
methyl 2,4-dimethylfuran-3-carboxylate
CID 13102221
methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647511
methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
CID 18944078
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
methyl 4-[(4-iodofuran-3-yl)methyl]benzoate
CID 10042977
methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
CID 10499920
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate (CID 11738390) is methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1c(Cc2ccc(Br)cc2)coc1C.
What is the InChIKey of methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is ILXKYEIUIUOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-9-13(14(16)17-2)11(8-18-9)7-10-3-5-12(15)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate?
methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 11738390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).