2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione

C18H17NO5 — CID 748487

IUPAC2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1
InChIInChI=1S/C18H17NO5/c1-4-24-12-7-5-11(6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h5-10H,4H2,1-3H3
InChIKeyKZQMXMJTJCTSMT-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.90
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione

2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 748487) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
PubChem CID748487
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1
InChIInChI=1S/C18H17NO5/c1-4-24-12-7-5-11(6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h5-10H,4H2,1-3H3
InChIKeyKZQMXMJTJCTSMT-UHFFFAOYSA-N
XLogP2.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.90
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

N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256
2-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxyisoindole-1,3-dione
CID 1307065
4,5-dimethoxy-2-(2-methylphenyl)isoindole-1,3-dione
CID 832150
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
CID 3449488
3-chloro-4-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110583733
2-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24513787
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
CID 1301908
3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2867317
2-(1,3-dimethylpyrazol-4-yl)-4,5-dimethoxyisoindole-1,3-dione
CID 19589907
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione (CID 748487) is 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione is CCOc1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is KZQMXMJTJCTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-4-24-12-7-5-11(6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h5-10H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione?
2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 327.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 748487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).