ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

C28H35F2NO4 — CID 58580963

About ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 58580963) has the molecular formula C28H35F2NO4 and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
• PubChem CID: 58580963
• Molecular Formula: C28H35F2NO4
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.25
• IUPAC Name: ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(F)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C28H35F2NO4/c1-4-34-28(33)13-12-25-24(8-5-9-26(25)29)20(3)35-18-23(32)17-31-14-6-7-22(31)15-21-11-10-19(2)27(30)16-21/h5,8-13,16,20,22-23,32H,4,6-7,14-15,17-18H2,1-3H3/b13-12+/t20-,22+,23-/m1/s1
• InChIKey: ZGOOWTHRZCFKPH-DYMDWBQJSA-N
• XLogP: 5.00
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (CID 58580963) is ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1c(F)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

What is the InChIKey of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?

The InChIKey is ZGOOWTHRZCFKPH-DYMDWBQJSA-N. The full InChI is InChI=1S/C28H35F2NO4/c1-4-34-28(33)13-12-25-24(8-5-9-26(25)29)20(3)35-18-23(32)17-31-14-6-7-22(31)15-21-11-10-19(2)27(30)16-21/h5,8-13,16,20,22-23,32H,4,6-7,14-15,17-18H2,1-3H3/b13-12+/t20-,22+,23-/m1/s1.

What are the key properties of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?

ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 487.59 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58580963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).