[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H13BrO4 — CID 8014059

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H13BrO4/c17-15-7-6-14(21-15)16(19)20-9-13(18)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2
InChIKeyRRMFGJRXDZNWEE-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.57
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 8014059) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID8014059
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H13BrO4/c17-15-7-6-14(21-15)16(19)20-9-13(18)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2
InChIKeyRRMFGJRXDZNWEE-UHFFFAOYSA-N
XLogP3.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 8014059) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is RRMFGJRXDZNWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-15-7-6-14(21-15)16(19)20-9-13(18)12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 349.18 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 8014059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).