2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one

C20H21NO4 — CID 57341433

IUPAC2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C20H21NO4/c1-5-10-21-19(14-8-6-7-9-15(14)20(21)22)18-16(24-3)11-13(23-2)12-17(18)25-4/h5-9,11-12,19H,1,10H2,2-4H3
InChIKeyTXCCDXUJYDPCKS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.44
Rot. Bonds6

About 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one

2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one (PubChem CID 57341433) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one
PubChem CID57341433
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C20H21NO4/c1-5-10-21-19(14-8-6-7-9-15(14)20(21)22)18-16(24-3)11-13(23-2)12-17(18)25-4/h5-9,11-12,19H,1,10H2,2-4H3
InChIKeyTXCCDXUJYDPCKS-UHFFFAOYSA-N
XLogP3.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
Hericerin
CID 102195678
(3S,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-fluoropyrrolidin-2-one
CID 89789751
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
6-(3,7-Dimethyl-2,6-octadienyl)-2,3-dihydro-7-hydroxy-5-methoxy-2-(2-phenylethyl)-1H-isoindol-1-one, 9CI
CID 131752403
Hericenone B
CID 14482559
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
2-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7960043

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one (CID 57341433) is 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one is C=CCN1C(=O)c2ccccc2C1c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one?
The InChIKey is TXCCDXUJYDPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-5-10-21-19(14-8-6-7-9-15(14)20(21)22)18-16(24-3)11-13(23-2)12-17(18)25-4/h5-9,11-12,19H,1,10H2,2-4H3.
What are the key properties of 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one?
2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 57341433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).