(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one

C21H23BrO4 — CID 86739366

IUPAC(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
SMILESCC(O[C@@H]1OC(=O)C[C@H]1C(C)(C)Br)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H23BrO4/c1-14(24-20-18(21(2,3)22)13-19(23)26-20)15-8-7-11-17(12-15)25-16-9-5-4-6-10-16/h4-12,14,18,20H,13H2,1-3H3/t14?,18-,20-/m1/s1
InChIKeyXGHOGSIPOQLUSN-DAQNAQFFSA-N
MW419.32 g/mol
LogP5.62
Rot. Bonds6

About (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one

(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one (PubChem CID 86739366) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
PubChem CID86739366
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
SMILESCC(O[C@@H]1OC(=O)C[C@H]1C(C)(C)Br)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H23BrO4/c1-14(24-20-18(21(2,3)22)13-19(23)26-20)15-8-7-11-17(12-15)25-16-9-5-4-6-10-16/h4-12,14,18,20H,13H2,1-3H3/t14?,18-,20-/m1/s1
InChIKeyXGHOGSIPOQLUSN-DAQNAQFFSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one
CID 70528742
1-(3-phenoxyphenyl)ethanol
CID 12882419
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533
(1R)-2,2-dimethyl-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171246480
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
(2R)-2-[3-[1-(3-phenoxyphenyl)ethoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 143583608
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione
CID 67881948
3-methylidene-5-(3-phenoxyphenyl)oxolan-2-one
CID 10754217
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one?
The IUPAC name of (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one (CID 86739366) is (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one.
What is the SMILES notation for (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one?
The canonical SMILES for (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one is CC(O[C@@H]1OC(=O)C[C@H]1C(C)(C)Br)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one?
The InChIKey is XGHOGSIPOQLUSN-DAQNAQFFSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-14(24-20-18(21(2,3)22)13-19(23)26-20)15-8-7-11-17(12-15)25-16-9-5-4-6-10-16/h4-12,14,18,20H,13H2,1-3H3/t14?,18-,20-/m1/s1.
What are the key properties of (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one?
(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one has a molecular weight of 419.32 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one is sourced from PubChem (CID 86739366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).