2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione

C19H19NO3 — CID 67696129

IUPAC2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCC(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3/c1-13(10-11-14-6-5-7-15(12-14)23-2)20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyWHZONJFVILXDBS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione

2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione (PubChem CID 67696129) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione
PubChem CID67696129
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCC(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3/c1-13(10-11-14-6-5-7-15(12-14)23-2)20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyWHZONJFVILXDBS-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.31
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

4-(3-methoxyphenyl)-2-methylbutanal
CID 64664101
2-[(E)-2-fluoro-5-(3-methoxyphenyl)pent-2-enyl]isoindole-1,3-dione
CID 66983318
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione
CID 159156750
1-methoxy-3-propylbenzene
CID 14270128
2-methoxy-4-(3-methoxyphenyl)butan-1-amine
CID 105463202

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione (CID 67696129) is 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione is COc1cccc(CCC(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione?
The InChIKey is WHZONJFVILXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13(10-11-14-6-5-7-15(12-14)23-2)20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione?
2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 67696129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).