ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate

C16H17BrO3 — CID 141345098

IUPACethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(Br)cc1CCCc1ccccc1
InChIInChI=1S/C16H17BrO3/c1-2-19-16(18)15-13(11-14(17)20-15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyZAVJMDHMEQAHKA-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.39
Rot. Bonds6

About ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate

ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate (PubChem CID 141345098) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate
PubChem CID141345098
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Nameethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(Br)cc1CCCc1ccccc1
InChIInChI=1S/C16H17BrO3/c1-2-19-16(18)15-13(11-14(17)20-15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyZAVJMDHMEQAHKA-UHFFFAOYSA-N
XLogP4.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 3-(3-phenylpropyl)furan-2,5-dicarboxylate
CID 141345102
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
5-(1-ethoxy-1-oxopropan-2-yl)-4-(3-phenylpropyl)furan-2-carboxylic acid
CID 140991975
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
butylbenzene;ethyl carbamate
CID 175305774
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate (CID 141345098) is ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate is CCOC(=O)c1oc(Br)cc1CCCc1ccccc1.
What is the InChIKey of ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate?
The InChIKey is ZAVJMDHMEQAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-2-19-16(18)15-13(11-14(17)20-15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate?
ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate has a molecular weight of 337.21 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate is sourced from PubChem (CID 141345098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).