2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one

C21H23NO4 — CID 142801469

IUPAC2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
SMILESC=C(CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O)OC
InChIInChI=1S/C21H23NO4/c1-14(24-2)11-18(15-9-10-19(25-3)20(12-15)26-4)22-13-16-7-5-6-8-17(16)21(22)23/h5-10,12,18H,1,11,13H2,2-4H3
InChIKeyFSVDAWYBIORJBW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.95
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one

2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one (PubChem CID 142801469) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
PubChem CID142801469
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
SMILESC=C(CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O)OC
InChIInChI=1S/C21H23NO4/c1-14(24-2)11-18(15-9-10-19(25-3)20(12-15)26-4)22-13-16-7-5-6-8-17(16)21(22)23/h5-10,12,18H,1,11,13H2,2-4H3
InChIKeyFSVDAWYBIORJBW-UHFFFAOYSA-N
XLogP3.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
CID 19690194
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one (CID 142801469) is 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one is C=C(CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O)OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one?
The InChIKey is FSVDAWYBIORJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(24-2)11-18(15-9-10-19(25-3)20(12-15)26-4)22-13-16-7-5-6-8-17(16)21(22)23/h5-10,12,18H,1,11,13H2,2-4H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one?
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one has a molecular weight of 353.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 142801469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).