methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate

C16H16Br2O4 — CID 142192083

IUPACmethyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2cc(C(C)(C)C)c(Br)cc2Br)o1
InChIInChI=1S/C16H16Br2O4/c1-16(2,3)9-7-13(11(18)8-10(9)17)22-14-6-5-12(21-14)15(19)20-4/h5-8H,1-4H3
InChIKeyMBYUYJBDHXFRDS-UHFFFAOYSA-N
MW432.11 g/mol
LogP5.68
Rot. Bonds3

About methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate

methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate (PubChem CID 142192083) has the molecular formula C16H16Br2O4 and a molecular weight of 432.11 g/mol. Its IUPAC name is methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate
PubChem CID142192083
Molecular FormulaC16H16Br2O4
Molecular Weight432.11 g/mol
Exact Mass429.94
IUPAC Namemethyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2cc(C(C)(C)C)c(Br)cc2Br)o1
InChIInChI=1S/C16H16Br2O4/c1-16(2,3)9-7-13(11(18)8-10(9)17)22-14-6-5-12(21-14)15(19)20-4/h5-8H,1-4H3
InChIKeyMBYUYJBDHXFRDS-UHFFFAOYSA-N
XLogP5.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.11
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxycarbonylfuran-2-yl)oxybenzoic acid
CID 10563400
methyl 5-[2-methyl-5-(trimethyl-λ4-sulfanyl)phenoxy]furan-2-carboxylate
CID 143243304
methyl 5-(3-methoxycarbonylphenoxy)furan-2-carboxylate
CID 12756460
methyl 5-(2-azidophenoxy)furan-2-carboxylate
CID 12748629
methyl 5-[4-(2-oxopropyl)phenoxy]furan-2-carboxylate
CID 19874529
methyl 5-(2-phenylmethoxycarbonylphenoxy)furan-2-carboxylate
CID 10665664
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
methyl 5-(2,4-dibromophenyl)furan-2-carboxylate
CID 95910400
methyl 5-[2-[(2-methylpropan-2-yl)oxy]acetyl]furan-2-carboxylate
CID 106946577
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
N-[2-[2-aminoethyl(propyl)amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-bromo-5-tert-butylphenoxy)furan-2-carboxamide
CID 10144751

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate?
The IUPAC name of methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate (CID 142192083) is methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate is COC(=O)c1ccc(Oc2cc(C(C)(C)C)c(Br)cc2Br)o1.
What is the InChIKey of methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate?
The InChIKey is MBYUYJBDHXFRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O4/c1-16(2,3)9-7-13(11(18)8-10(9)17)22-14-6-5-12(21-14)15(19)20-4/h5-8H,1-4H3.
What are the key properties of methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate?
methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate has a molecular weight of 432.11 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dibromo-5-tert-butylphenoxy)furan-2-carboxylate is sourced from PubChem (CID 142192083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).