[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C31H32FNO8 — CID 162151534

About [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 162151534) has the molecular formula C31H32FNO8 and a molecular weight of 565.59 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• PubChem CID: 162151534
• Molecular Formula: C31H32FNO8
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.21
• IUPAC Name: [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• SMILES: C=CCOc1cc(F)ccc1[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C31H32FNO8/c1-6-16-38-27-18-22(32)12-13-24(27)29(41-23-10-8-7-9-11-23)20(3)39-31(36)19(2)17-25(35)28-30(40-21(4)34)26(37-5)14-15-33-28/h6-15,18-20,29H,1,16-17H2,2-5H3/t19-,20+,29+/m1/s1
• InChIKey: ZLGTVYNYBHUZIV-IKDMDFKBSA-N
• XLogP: 5.68
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 162151534) is [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is C=CCOc1cc(F)ccc1[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The InChIKey is ZLGTVYNYBHUZIV-IKDMDFKBSA-N. The full InChI is InChI=1S/C31H32FNO8/c1-6-16-38-27-18-22(32)12-13-24(27)29(41-23-10-8-7-9-11-23)20(3)39-31(36)19(2)17-25(35)28-30(40-21(4)34)26(37-5)14-15-33-28/h6-15,18-20,29H,1,16-17H2,2-5H3/t19-,20+,29+/m1/s1.

What are the key properties of [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 565.59 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 162151534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).