ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate

C32H44FNO5 — CID 123944960

About ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate

ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate (PubChem CID 123944960) has the molecular formula C32H44FNO5 and a molecular weight of 541.70 g/mol. Its IUPAC name is ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate.

Molecular Properties

• Compound Name: ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate
• PubChem CID: 123944960
• Molecular Formula: C32H44FNO5
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate
• SMILES: CCOC(=O)CCC=Cc1ccc(OCC)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C32H44FNO5/c1-5-37-29-16-15-26(10-7-8-12-32(36)38-6-2)30(20-29)24(4)39-22-28(35)21-34-17-9-11-27(34)18-25-14-13-23(3)31(33)19-25/h7,10,13-16,19-20,24,27-28,35H,5-6,8-9,11-12,17-18,21-22H2,1-4H3/t24-,27+,28-/m1/s1
• InChIKey: BOHHMSOMFUSMRN-FQLPYIGMSA-N
• XLogP: 6.03
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate?

The IUPAC name of ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate (CID 123944960) is ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate.

What is the SMILES notation for ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate?

The canonical SMILES for ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate is CCOC(=O)CCC=Cc1ccc(OCC)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

What is the InChIKey of ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate?

The InChIKey is BOHHMSOMFUSMRN-FQLPYIGMSA-N. The full InChI is InChI=1S/C32H44FNO5/c1-5-37-29-16-15-26(10-7-8-12-32(36)38-6-2)30(20-29)24(4)39-22-28(35)21-34-17-9-11-27(34)18-25-14-13-23(3)31(33)19-25/h7,10,13-16,19-20,24,27-28,35H,5-6,8-9,11-12,17-18,21-22H2,1-4H3/t24-,27+,28-/m1/s1.

What are the key properties of ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate?

ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate has a molecular weight of 541.70 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-ethoxy-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoate is sourced from PubChem (CID 123944960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).