[3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C33H41FN2O6 — CID 155348041

About [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 155348041) has the molecular formula C33H41FN2O6 and a molecular weight of 580.70 g/mol. Its IUPAC name is [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

• Compound Name: [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• PubChem CID: 155348041
• Molecular Formula: C33H41FN2O6
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.29
• IUPAC Name: [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• SMILES: CCCOC(=O)[C@@H](C)[C@@H](O)c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1
• InChI: InChI=1S/C33H41FN2O6/c1-8-14-41-32(38)22(6)31(37)23-10-9-11-26(16-23)42-33(39)24-12-13-27(28-17-30(40-7)35-18-29(28)34)25(15-24)19-36(20(2)3)21(4)5/h9-13,15-18,20-22,31,37H,8,14,19H2,1-7H3/t22-,31+/m0/s1
• InChIKey: ZRBKXWAMHLXYMR-WKRVVKTRSA-N
• XLogP: 6.36
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The IUPAC name of [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 155348041) is [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

What is the SMILES notation for [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The canonical SMILES for [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is CCCOC(=O)[C@@H](C)[C@@H](O)c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1.

What is the InChIKey of [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The InChIKey is ZRBKXWAMHLXYMR-WKRVVKTRSA-N. The full InChI is InChI=1S/C33H41FN2O6/c1-8-14-41-32(38)22(6)31(37)23-10-9-11-26(16-23)42-33(39)24-12-13-27(28-17-30(40-7)35-18-29(28)34)25(15-24)19-36(20(2)3)21(4)5/h9-13,15-18,20-22,31,37H,8,14,19H2,1-7H3/t22-,31+/m0/s1.

What are the key properties of [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

[3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 580.70 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 155348041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).