2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione

C24H27NO4 — CID 150833495

IUPAC2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione
SMILESCCCCC(COCC(=O)c1ccc(CC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27NO4/c1-3-5-8-19(25-23(27)20-9-6-7-10-21(20)24(25)28)15-29-16-22(26)18-13-11-17(4-2)12-14-18/h6-7,9-14,19H,3-5,8,15-16H2,1-2H3
InChIKeyKMLXECOXBFIWNM-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.30
Rot. Bonds10

About 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione

2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione (PubChem CID 150833495) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione
PubChem CID150833495
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione
SMILESCCCCC(COCC(=O)c1ccc(CC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27NO4/c1-3-5-8-19(25-23(27)20-9-6-7-10-21(20)24(25)28)15-29-16-22(26)18-13-11-17(4-2)12-14-18/h6-7,9-14,19H,3-5,8,15-16H2,1-2H3
InChIKeyKMLXECOXBFIWNM-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione (CID 150833495) is 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione is CCCCC(COCC(=O)c1ccc(CC)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione?
The InChIKey is KMLXECOXBFIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-5-8-19(25-23(27)20-9-6-7-10-21(20)24(25)28)15-29-16-22(26)18-13-11-17(4-2)12-14-18/h6-7,9-14,19H,3-5,8,15-16H2,1-2H3.
What are the key properties of 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione?
2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione has a molecular weight of 393.48 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-ethylphenyl)-2-oxoethoxy]hexan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 150833495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).