[(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate

C28H27F3O7 — CID 23243396

About [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate

[(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate (PubChem CID 23243396) has the molecular formula C28H27F3O7 and a molecular weight of 532.51 g/mol. Its IUPAC name is [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate
• PubChem CID: 23243396
• Molecular Formula: C28H27F3O7
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.17
• IUPAC Name: [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc1
• InChI: InChI=1S/C28H27F3O7/c1-18(37-26(33)27(36-4,28(29,30)31)21-8-6-5-7-9-21)24(19-10-14-22(34-2)15-11-19)38-25(32)20-12-16-23(35-3)17-13-20/h5-18,24H,1-4H3/t18-,24+,27+/m0/s1
• InChIKey: ISBAHUBXRSKJSM-WCTKDPGZSA-N
• XLogP: 5.64
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate (CID 23243396) is [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate.

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

The canonical SMILES for [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc1.

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

The InChIKey is ISBAHUBXRSKJSM-WCTKDPGZSA-N. The full InChI is InChI=1S/C28H27F3O7/c1-18(37-26(33)27(36-4,28(29,30)31)21-8-6-5-7-9-21)24(19-10-14-22(34-2)15-11-19)38-25(32)20-12-16-23(35-3)17-13-20/h5-18,24H,1-4H3/t18-,24+,27+/m0/s1.

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

[(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate has a molecular weight of 532.51 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 23243396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).