2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione

C19H18BrNO3 — CID 155920684

IUPAC2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
SMILESCc1ccc(Br)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18BrNO3/c1-13-8-9-14(20)12-17(13)24-11-5-4-10-21-18(22)15-6-2-3-7-16(15)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyIAWOMSADCMBLQK-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione

2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione (PubChem CID 155920684) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
PubChem CID155920684
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
SMILESCc1ccc(Br)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18BrNO3/c1-13-8-9-14(20)12-17(13)24-11-5-4-10-21-18(22)15-6-2-3-7-16(15)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyIAWOMSADCMBLQK-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione
CID 166690607
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione (CID 155920684) is 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione is Cc1ccc(Br)cc1OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione?
The InChIKey is IAWOMSADCMBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-13-8-9-14(20)12-17(13)24-11-5-4-10-21-18(22)15-6-2-3-7-16(15)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione?
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione has a molecular weight of 388.26 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 155920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).