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

C19H18BrNO4 — CID 155920686

IUPAC2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
SMILESCOc1cc(Br)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18BrNO4/c1-24-17-12-13(20)8-9-16(17)25-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyQEJHEHSKTCSDPR-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.91
Rot. Bonds7

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

2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione (PubChem CID 155920686) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
PubChem CID155920686
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
SMILESCOc1cc(Br)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18BrNO4/c1-24-17-12-13(20)8-9-16(17)25-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyQEJHEHSKTCSDPR-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]isoindole-1,3-dione
CID 22936492
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
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-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione (CID 155920686) is 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione is COc1cc(Br)ccc1OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione?
The InChIKey is QEJHEHSKTCSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-24-17-12-13(20)8-9-16(17)25-11-5-4-10-21-18(22)14-6-2-3-7-15(14)19(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione?
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione has a molecular weight of 404.26 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 155920686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).