ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate

C29H39NO7 — CID 58964678

About ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 58964678) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 58964678
• Molecular Formula: C29H39NO7
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1C
• InChI: InChI=1S/C29H39NO7/c1-9-34-26(32)29(7,8)37-25-20(2)15-23(16-21(25)3)17-30(18-24(31)36-28(4,5)6)27(33)35-19-22-13-11-10-12-14-22/h10-16H,9,17-19H2,1-8H3
• InChIKey: YEOMAOIIGBAWHZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate (CID 58964678) is ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1C.

What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is YEOMAOIIGBAWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO7/c1-9-34-26(32)29(7,8)37-25-20(2)15-23(16-21(25)3)17-30(18-24(31)36-28(4,5)6)27(33)35-19-22-13-11-10-12-14-22/h10-16H,9,17-19H2,1-8H3.

What are the key properties of ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate?

ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 513.63 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dimethyl-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 58964678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).