2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione

C23H27NO5 — CID 67579443

IUPAC2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(CC)(OCC)N2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C23H27NO5/c1-5-23(29-8-4,16-13-14-19(27-6-2)20(15-16)28-7-3)24-21(25)17-11-9-10-12-18(17)22(24)26/h9-15H,5-8H2,1-4H3
InChIKeyOOEBTWOTNQBERV-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.38
Rot. Bonds9

About 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione

2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione (PubChem CID 67579443) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione
PubChem CID67579443
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(CC)(OCC)N2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C23H27NO5/c1-5-23(29-8-4,16-13-14-19(27-6-2)20(15-16)28-7-3)24-21(25)17-11-9-10-12-18(17)22(24)26/h9-15H,5-8H2,1-4H3
InChIKeyOOEBTWOTNQBERV-UHFFFAOYSA-N
XLogP4.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethoxy-5-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 22157085
2-(2-ethoxy-4-methylphenyl)isoindole-1,3-dione
CID 58758682
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetamide
CID 84572834
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839
2-(3-ethoxy-2,6-difluorophenyl)isoindole-1,3-dione
CID 168517399
2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
CID 68612974
2-(3,4-diethoxyphenyl)-2-methylpropan-1-amine
CID 81020856
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
CID 177398332
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158
2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
CID 9072178
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione (CID 67579443) is 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione is CCOc1ccc(C(CC)(OCC)N2C(=O)c3ccccc3C2=O)cc1OCC.
What is the InChIKey of 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione?
The InChIKey is OOEBTWOTNQBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-23(29-8-4,16-13-14-19(27-6-2)20(15-16)28-7-3)24-21(25)17-11-9-10-12-18(17)22(24)26/h9-15H,5-8H2,1-4H3.
What are the key properties of 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione?
2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione has a molecular weight of 397.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethoxyphenyl)-1-ethoxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 67579443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).