5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate

C12H6Br3O4- — CID 7138860

IUPAC5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(COc2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C12H7Br3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)/p-1
InChIKeyVDUBVYCJYQXSPN-UHFFFAOYSA-M
MW453.89 g/mol
LogP3.51
Rot. Bonds4

About 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate

5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate (PubChem CID 7138860) has the molecular formula C12H6Br3O4- and a molecular weight of 453.89 g/mol. Its IUPAC name is 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate
PubChem CID7138860
Molecular FormulaC12H6Br3O4-
Molecular Weight453.89 g/mol
Exact Mass450.78
IUPAC Name5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(COc2c(Br)cc(Br)cc2Br)o1
InChIInChI=1S/C12H7Br3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)/p-1
InChIKeyVDUBVYCJYQXSPN-UHFFFAOYSA-M
XLogP3.51
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenoxy)methyl]furan-2-carboxylate
CID 4740544
5-[(4-carboxylatophenoxy)methyl]furan-2-carboxylate
CID 5147336
5-(naphthalen-1-yloxymethyl)furan-2-carboxylate
CID 3596350
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
5-[(2-methylphenoxy)methyl]furan-2-carboxylate
CID 7015943
5-[(4-cyanophenoxy)methyl]furan-2-carboxylate
CID 4290764
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
CID 7015019
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
5-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463856
5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 22684980
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558685

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate (CID 7138860) is 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate is O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2Br)o1.
What is the InChIKey of 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate?
The InChIKey is VDUBVYCJYQXSPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7Br3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)/p-1.
What are the key properties of 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate?
5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate has a molecular weight of 453.89 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 7138860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).