2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane

C18H18BrNO3 — CID 91468658

IUPAC2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1
InChIInChI=1S/C16H12BrNO3.C2H6/c17-11-4-3-5-12(10-11)21-9-8-18-15(19)13-6-1-2-7-14(13)16(18)20;1-2/h1-7,10H,8-9H2;1-2H3
InChIKeyYBIDQSJXAZHNDI-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.15
Rot. Bonds4

About 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane

2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane (PubChem CID 91468658) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
PubChem CID91468658
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1
InChIInChI=1S/C16H12BrNO3.C2H6/c17-11-4-3-5-12(10-11)21-9-8-18-15(19)13-6-1-2-7-14(13)16(18)20;1-2/h1-7,10H,8-9H2;1-2H3
InChIKeyYBIDQSJXAZHNDI-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
1-[2-(3-bromophenoxy)ethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7823968
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
2-[2-[3-[(2-methoxyphenyl)methoxy]phenoxy]ethyl]isoindole-1,3-dione
CID 67316681
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[2-[3-(cyclobutylmethoxy)phenoxy]ethyl]isoindole-1,3-dione
CID 67316336
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880
(5R)-3-[2-(3-bromophenoxy)ethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171073
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane (CID 91468658) is 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane is CC.O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane?
The InChIKey is YBIDQSJXAZHNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3.C2H6/c17-11-4-3-5-12(10-11)21-9-8-18-15(19)13-6-1-2-7-14(13)16(18)20;1-2/h1-7,10H,8-9H2;1-2H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane?
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane has a molecular weight of 376.25 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 91468658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).