2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H16BrNO5 — CID 2596880

IUPAC2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16BrNO5/c1-12(21-17(22)15-7-2-3-8-16(15)18(21)23)19(24)26-10-9-25-14-6-4-5-13(20)11-14/h2-8,11-12H,9-10H2,1H3/t12-/m0/s1
InChIKeyGYAVCPBVBWLLGK-LBPRGKRZSA-N
MW418.24 g/mol
LogP3.06
Rot. Bonds6

About 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2596880) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2596880
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16BrNO5/c1-12(21-17(22)15-7-2-3-8-16(15)18(21)23)19(24)26-10-9-25-14-6-4-5-13(20)11-14/h2-8,11-12H,9-10H2,1H3/t12-/m0/s1
InChIKeyGYAVCPBVBWLLGK-LBPRGKRZSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3981769
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
2-(2-chlorophenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596864
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2596880) is 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is GYAVCPBVBWLLGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-12(21-17(22)15-7-2-3-8-16(15)18(21)23)19(24)26-10-9-25-14-6-4-5-13(20)11-14/h2-8,11-12H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 418.24 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2596880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).