[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H30F6O9 — CID 10794581

About [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10794581) has the molecular formula C32H30F6O9 and a molecular weight of 672.57 g/mol. Its IUPAC name is [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10794581
• Molecular Formula: C32H30F6O9
• Molecular Weight: 672.57 g/mol
• Exact Mass: 672.18
• IUPAC Name: [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCOC(=O)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc(OC)cc1
• InChI: InChI=1S/C32H30F6O9/c1-5-45-26(39)25(47-28(41)30(44-4,32(36,37)38)22-14-10-7-11-15-22)24(20-16-18-23(42-2)19-17-20)46-27(40)29(43-3,31(33,34)35)21-12-8-6-9-13-21/h6-19,24-25H,5H2,1-4H3/t24?,25?,29-,30-/m0/s1
• InChIKey: WPNIQGIMASNSAW-WORGHPRJSA-N
• XLogP: 5.96
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10794581) is [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCOC(=O)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc(OC)cc1.

What is the InChIKey of [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is WPNIQGIMASNSAW-WORGHPRJSA-N. The full InChI is InChI=1S/C32H30F6O9/c1-5-45-26(39)25(47-28(41)30(44-4,32(36,37)38)22-14-10-7-11-15-22)24(20-16-18-23(42-2)19-17-20)46-27(40)29(43-3,31(33,34)35)21-12-8-6-9-13-21/h6-19,24-25H,5H2,1-4H3/t24?,25?,29-,30-/m0/s1.

What are the key properties of [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 672.57 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10794581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).