(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate

C16H17BrO5 — CID 8939086

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2cc(C)oc2C)cc1OC
InChIInChI=1S/C16H17BrO5/c1-9-5-12(10(2)22-9)16(18)21-8-11-6-14(19-3)15(20-4)7-13(11)17/h5-7H,8H2,1-4H3
InChIKeyXZPUGYLZYHNQOX-UHFFFAOYSA-N
MW369.21 g/mol
LogP4.03
Rot. Bonds5

About (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate

(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 8939086) has the molecular formula C16H17BrO5 and a molecular weight of 369.21 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
PubChem CID8939086
Molecular FormulaC16H17BrO5
Molecular Weight369.21 g/mol
Exact Mass368.03
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCOc1cc(Br)c(COC(=O)c2cc(C)oc2C)cc1OC
InChIInChI=1S/C16H17BrO5/c1-9-5-12(10(2)22-9)16(18)21-8-11-6-14(19-3)15(20-4)7-13(11)17/h5-7H,8H2,1-4H3
InChIKeyXZPUGYLZYHNQOX-UHFFFAOYSA-N
XLogP4.03
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-4-oxopyran-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 71971121
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323
(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
CID 8939939
2-(5-bromo-2-methoxyphenyl)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 114964598
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
methyl 2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-4-methoxybenzoate
CID 16563809
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9427814
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
CID 8862362

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate (CID 8939086) is (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate is COc1cc(Br)c(COC(=O)c2cc(C)oc2C)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is XZPUGYLZYHNQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO5/c1-9-5-12(10(2)22-9)16(18)21-8-11-6-14(19-3)15(20-4)7-13(11)17/h5-7H,8H2,1-4H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate?
(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 369.21 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 8939086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).