3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one

C20H23NO4 — CID 21460539

IUPAC3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(CCC(OC)C2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C20H23NO4/c1-23-16-10-8-13(12-18(16)25-3)9-11-17(24-2)19-14-6-4-5-7-15(14)20(22)21-19/h4-8,10,12,17,19H,9,11H2,1-3H3,(H,21,22)
InChIKeyIAHLPLWXKFZJJI-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.14
Rot. Bonds7

About 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one

3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one (PubChem CID 21460539) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one
PubChem CID21460539
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(CCC(OC)C2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C20H23NO4/c1-23-16-10-8-13(12-18(16)25-3)9-11-17(24-2)19-14-6-4-5-7-15(14)20(22)21-19/h4-8,10,12,17,19H,9,11H2,1-3H3,(H,21,22)
InChIKeyIAHLPLWXKFZJJI-UHFFFAOYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one
CID 67689383
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione
CID 15045352
4-methoxy-3-propan-2-yl-2,3-dihydroisoindol-1-one
CID 84734053
5-(3,4-dimethoxyphenyl)-3-(1H-pyrrol-2-yl)pentane-1,2-diol
CID 57176427
6-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)hexan-3-amine
CID 175825674
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955931
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one (CID 21460539) is 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one is COc1ccc(CCC(OC)C2NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one?
The InChIKey is IAHLPLWXKFZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-23-16-10-8-13(12-18(16)25-3)9-11-17(24-2)19-14-6-4-5-7-15(14)20(22)21-19/h4-8,10,12,17,19H,9,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one?
3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 21460539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).