4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione

C18H17NO3 — CID 70218755

IUPAC4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCCOc1cccc(CCc2cccc3c2C(=O)NC3=O)c1
InChIInChI=1S/C18H17NO3/c1-2-22-14-7-3-5-12(11-14)9-10-13-6-4-8-15-16(13)18(21)19-17(15)20/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
InChIKeyPSSLGJJCLULABE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.75
Rot. Bonds5

About 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione

4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 70218755) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID70218755
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCCOc1cccc(CCc2cccc3c2C(=O)NC3=O)c1
InChIInChI=1S/C18H17NO3/c1-2-22-14-7-3-5-12(11-14)9-10-13-6-4-8-15-16(13)18(21)19-17(15)20/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
InChIKeyPSSLGJJCLULABE-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
CID 139822476
(2S)-4-(3-ethoxyphenyl)butan-2-amine
CID 94920485
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
(2R)-4-(3-ethoxyphenyl)butan-2-ol
CID 94920388
4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
CID 57362063
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
(3-ethoxyphenyl)methanethiol
CID 79885244
3-(3-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865322
1-amino-4-(3-ethoxyphenyl)butan-2-ol
CID 112517753
4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 68886654
(3-ethoxyphenyl)methyl-trimethylazanium
CID 23274216

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione (CID 70218755) is 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione is CCOc1cccc(CCc2cccc3c2C(=O)NC3=O)c1.
What is the InChIKey of 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is PSSLGJJCLULABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-14-7-3-5-12(11-14)9-10-13-6-4-8-15-16(13)18(21)19-17(15)20/h3-8,11H,2,9-10H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione?
4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 70218755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).