2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione

C20H17NO5 — CID 134973838

IUPAC2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
SMILESCOc1cc(C#CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H17NO5/c1-24-16-11-13(12-17(25-2)18(16)26-3)7-6-10-21-19(22)14-8-4-5-9-15(14)20(21)23/h4-5,8-9,11-12H,10H2,1-3H3
InChIKeyHRXGUNGJXZAJEO-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.36
Rot. Bonds4

About 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione

2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione (PubChem CID 134973838) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
PubChem CID134973838
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
SMILESCOc1cc(C#CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H17NO5/c1-24-16-11-13(12-17(25-2)18(16)26-3)7-6-10-21-19(22)14-8-4-5-9-15(14)20(21)23/h4-5,8-9,11-12H,10H2,1-3H3
InChIKeyHRXGUNGJXZAJEO-UHFFFAOYSA-N
XLogP2.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
CID 53397867
7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 70656745
2-hex-2-ynylisoindole-1,3-dione
CID 15470515
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione
CID 177410226
2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
CID 168517559
N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione
CID 18467394
2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione
CID 91280310

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione (CID 134973838) is 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione is COc1cc(C#CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione?
The InChIKey is HRXGUNGJXZAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-24-16-11-13(12-17(25-2)18(16)26-3)7-6-10-21-19(22)14-8-4-5-9-15(14)20(21)23/h4-5,8-9,11-12H,10H2,1-3H3.
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione?
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 351.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 134973838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).