5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid

C20H28INO5 — CID 155045599

IUPAC5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1I)C(C)N(C(=O)O)C2
InChIInChI=1S/C20H28INO5/c1-8-26-18(23)17(27-20(5,6)7)15-10(2)13-9-22(19(24)25)12(4)14(13)11(3)16(15)21/h12,17H,8-9H2,1-7H3,(H,24,25)
InChIKeyRSJPIPUNAJXFDS-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.88
Rot. Bonds4

About 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid

5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 155045599) has the molecular formula C20H28INO5 and a molecular weight of 489.35 g/mol. Its IUPAC name is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID155045599
Molecular FormulaC20H28INO5
Molecular Weight489.35 g/mol
Exact Mass489.10
IUPAC Name5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1I)C(C)N(C(=O)O)C2
InChIInChI=1S/C20H28INO5/c1-8-26-18(23)17(27-20(5,6)7)15-10(2)13-9-22(19(24)25)12(4)14(13)11(3)16(15)21/h12,17H,8-9H2,1-7H3,(H,24,25)
InChIKeyRSJPIPUNAJXFDS-UHFFFAOYSA-N
XLogP4.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid (CID 155045599) is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1I)C(C)N(C(=O)O)C2.
What is the InChIKey of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is RSJPIPUNAJXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28INO5/c1-8-26-18(23)17(27-20(5,6)7)15-10(2)13-9-22(19(24)25)12(4)14(13)11(3)16(15)21/h12,17H,8-9H2,1-7H3,(H,24,25).
What are the key properties of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?
5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 489.35 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-iodo-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 155045599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).