tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate

C35H42O5 — CID 153188936

About tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate

tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate (PubChem CID 153188936) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate
• PubChem CID: 153188936
• Molecular Formula: C35H42O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.30
• IUPAC Name: tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(C3CC3)c2)c1
• InChI: InChI=1S/C35H42O5/c1-34(2,3)39-32(36)17-14-24-10-9-12-27(18-24)30-20-25(19-29(21-30)26-15-16-26)23-38-31-13-8-7-11-28(31)22-33(37)40-35(4,5)6/h7-13,18-21,26H,14-17,22-23H2,1-6H3
• InChIKey: WHQFGUDRBKOEHO-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate (CID 153188936) is tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(C3CC3)c2)c1.

What is the InChIKey of tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate?

The InChIKey is WHQFGUDRBKOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O5/c1-34(2,3)39-32(36)17-14-24-10-9-12-27(18-24)30-20-25(19-29(21-30)26-15-16-26)23-38-31-13-8-7-11-28(31)22-33(37)40-35(4,5)6/h7-13,18-21,26H,14-17,22-23H2,1-6H3.

What are the key properties of tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate?

tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate has a molecular weight of 542.72 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 153188936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).