ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate

C26H30N4O8 — CID 101206262

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate (PubChem CID 101206262) has the molecular formula C26H30N4O8 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate
• PubChem CID: 101206262
• Molecular Formula: C26H30N4O8
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.21
• IUPAC Name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)NC2(c3ccc(OC)cc3)NC(=O)N(CC(=O)OCC)C12c1ccc(OC)cc1
• InChI: InChI=1S/C26H30N4O8/c1-5-37-21(31)15-29-23(33)27-25(17-7-11-19(35-3)12-8-17)26(29,18-9-13-20(36-4)14-10-18)30(24(34)28-25)16-22(32)38-6-2/h7-14H,5-6,15-16H2,1-4H3,(H,27,33)(H,28,34)
• InChIKey: HOPJZPUTALEGGB-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate (CID 101206262) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate is CCOC(=O)CN1C(=O)NC2(c3ccc(OC)cc3)NC(=O)N(CC(=O)OCC)C12c1ccc(OC)cc1.

What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate?

The InChIKey is HOPJZPUTALEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8/c1-5-37-21(31)15-29-23(33)27-25(17-7-11-19(35-3)12-8-17)26(29,18-9-13-20(36-4)14-10-18)30(24(34)28-25)16-22(32)38-6-2/h7-14H,5-6,15-16H2,1-4H3,(H,27,33)(H,28,34).

What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate?

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate has a molecular weight of 526.55 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate is sourced from PubChem (CID 101206262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).