2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate

C14H13BrO4 — CID 55323496

IUPAC2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCCOc2cccc(Br)c2)o1
InChIInChI=1S/C14H13BrO4/c1-10-5-6-13(19-10)14(16)18-8-7-17-12-4-2-3-11(15)9-12/h2-6,9H,7-8H2,1H3
InChIKeyGAGNNUDQVVDCQF-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.59
Rot. Bonds5

About 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate

2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate (PubChem CID 55323496) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
PubChem CID55323496
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCCOc2cccc(Br)c2)o1
InChIInChI=1S/C14H13BrO4/c1-10-5-6-13(19-10)14(16)18-8-7-17-12-4-2-3-11(15)9-12/h2-6,9H,7-8H2,1H3
InChIKeyGAGNNUDQVVDCQF-UHFFFAOYSA-N
XLogP3.59
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
2-(3-bromophenoxy)ethyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4008929
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
2-(3-bromophenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3966735
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(3-bromophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60646267
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899388
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate (CID 55323496) is 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCCOc2cccc(Br)c2)o1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate?
The InChIKey is GAGNNUDQVVDCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-10-5-6-13(19-10)14(16)18-8-7-17-12-4-2-3-11(15)9-12/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate?
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 55323496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).