ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate

C33H38O9 — CID 59532593

About ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate

ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate (PubChem CID 59532593) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate
• PubChem CID: 59532593
• Molecular Formula: C33H38O9
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.25
• IUPAC Name: ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate
• SMILES: C=C(OOCC)Oc1ccc([C@@](C)(c2ccc(OCCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1
• InChI: InChI=1S/C33H38O9/c1-6-36-31(34)21-22-38-28-15-9-25(10-16-28)33(5,26-11-17-29(18-12-26)39-23-32(35)37-7-2)27-13-19-30(20-14-27)41-24(4)42-40-8-3/h9-20H,4,6-8,21-23H2,1-3,5H3/t33-/m0/s1
• InChIKey: MTRXGWZPVUVXTQ-XIFFEERXSA-N
• XLogP: 6.13
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?

The IUPAC name of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate (CID 59532593) is ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?

The canonical SMILES for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate is C=C(OOCC)Oc1ccc([C@@](C)(c2ccc(OCCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?

The InChIKey is MTRXGWZPVUVXTQ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38O9/c1-6-36-31(34)21-22-38-28-15-9-25(10-16-28)33(5,26-11-17-29(18-12-26)39-23-32(35)37-7-2)27-13-19-30(20-14-27)41-24(4)42-40-8-3/h9-20H,4,6-8,21-23H2,1-3,5H3/t33-/m0/s1.

What are the key properties of ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate?

ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate has a molecular weight of 578.66 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate is sourced from PubChem (CID 59532593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).