(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one

C13H13BrO2 — CID 46189054

IUPAC(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](CC)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO2/c1-3-11-12(8(2)13(15)16-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3H2,1H3/t11-,12-/m0/s1
InChIKeyLNYQLWIHUDEXDW-RYUDHWBXSA-N
MW281.15 g/mol
LogP3.42
Rot. Bonds2

About (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one

(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one (PubChem CID 46189054) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one
PubChem CID46189054
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](CC)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO2/c1-3-11-12(8(2)13(15)16-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3H2,1H3/t11-,12-/m0/s1
InChIKeyLNYQLWIHUDEXDW-RYUDHWBXSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one
CID 24905549
(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
CID 11357655
(4R)-3-(4-bromophenyl)-4-[ethoxy(methyl)phosphoryl]-1-hydroxypyrrolidine-2,5-dione
CID 118901607
(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 160584769
(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide
CID 160814022
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772
4-(4-bromophenyl)-3-methylidenepyrrolidin-2-one
CID 24905923
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
3-amino-5-(4-bromophenyl)oxolan-2-one
CID 82159789
5-(4-bromophenyl)-3-(3-ethylhex-5-en-2-yl)-1,3-oxazolidin-2-one
CID 145466259
(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one?
The IUPAC name of (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one (CID 46189054) is (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@@H](CC)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one?
The InChIKey is LNYQLWIHUDEXDW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-3-11-12(8(2)13(15)16-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one?
(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one has a molecular weight of 281.15 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 46189054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).