5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid

C30H38FNO6 — CID 155045609

About 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid

5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 155045609) has the molecular formula C30H38FNO6 and a molecular weight of 527.63 g/mol. Its IUPAC name is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 155045609
• Molecular Formula: C30H38FNO6
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.27
• IUPAC Name: 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)C(C)N(C(=O)O)C2
• InChI: InChI=1S/C30H38FNO6/c1-9-36-28(33)27(38-30(6,7)8)25-16(3)21-14-32(29(34)35)18(5)23(21)17(4)24(25)20-13-22(31)26-19(15(20)2)11-10-12-37-26/h13,18,27H,9-12,14H2,1-8H3,(H,34,35)
• InChIKey: GMSIOYCZNCKHJG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid (CID 155045609) is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)C(C)N(C(=O)O)C2.

What is the InChIKey of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is GMSIOYCZNCKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO6/c1-9-36-28(33)27(38-30(6,7)8)25-16(3)21-14-32(29(34)35)18(5)23(21)17(4)24(25)20-13-22(31)26-19(15(20)2)11-10-12-37-26/h13,18,27H,9-12,14H2,1-8H3,(H,34,35).

What are the key properties of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid?

5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 527.63 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 155045609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).