3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one

C47H66N2O3 — CID 19856988

About 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one

3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one (PubChem CID 19856988) has the molecular formula C47H66N2O3 and a molecular weight of 707.06 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one
• PubChem CID: 19856988
• Molecular Formula: C47H66N2O3
• Molecular Weight: 707.06 g/mol
• Exact Mass: 706.51
• IUPAC Name: 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one
• SMILES: CCCCCCCCCC(CCCCCCCC)n1c(C)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C47H66N2O3/c1-7-12-14-16-18-20-22-28-37(27-21-19-17-15-13-8-2)49-36(6)45(40-30-24-26-32-43(40)49)47(41-31-25-23-29-39(41)46(50)52-47)42-34-33-38(48(9-3)10-4)35-44(42)51-11-5/h23-26,29-35,37H,7-22,27-28H2,1-6H3
• InChIKey: RTJJKGAMJUDMQK-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.06
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one?

The IUPAC name of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one (CID 19856988) is 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one.

What is the SMILES notation for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one?

The canonical SMILES for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one is CCCCCCCCCC(CCCCCCCC)n1c(C)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3ccccc32)c2ccccc21.

What is the InChIKey of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one?

The InChIKey is RTJJKGAMJUDMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N2O3/c1-7-12-14-16-18-20-22-28-37(27-21-19-17-15-13-8-2)49-36(6)45(40-30-24-26-32-43(40)49)47(41-31-25-23-29-39(41)46(50)52-47)42-34-33-38(48(9-3)10-4)35-44(42)51-11-5/h23-26,29-35,37H,7-22,27-28H2,1-6H3.

What are the key properties of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one?

3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 707.06 g/mol, XLogP of 13.09, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 19856988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).