ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate

C29H36N2O5 — CID 59138262

About ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate (PubChem CID 59138262) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate
• PubChem CID: 59138262
• Molecular Formula: C29H36N2O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.26
• IUPAC Name: ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(C(=O)c2cccc(OC(C)(C)C(=O)OCC)c2)cc1
• InChI: InChI=1S/C29H36N2O5/c1-7-9-13-24-30-28(3,4)26(33)31(24)19-20-14-16-21(17-15-20)25(32)22-11-10-12-23(18-22)36-29(5,6)27(34)35-8-2/h10-12,14-18H,7-9,13,19H2,1-6H3
• InChIKey: VZRVFPWUPCDHRS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate (CID 59138262) is ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate is CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(C(=O)c2cccc(OC(C)(C)C(=O)OCC)c2)cc1.

What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate?

The InChIKey is VZRVFPWUPCDHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-7-9-13-24-30-28(3,4)26(33)31(24)19-20-14-16-21(17-15-20)25(32)22-11-10-12-23(18-22)36-29(5,6)27(34)35-8-2/h10-12,14-18H,7-9,13,19H2,1-6H3.

What are the key properties of ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate?

ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate has a molecular weight of 492.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).