ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate

C27H35Cl2F2NO4 — CID 118486946

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate (PubChem CID 118486946) has the molecular formula C27H35Cl2F2NO4 and a molecular weight of 546.48 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate
• PubChem CID: 118486946
• Molecular Formula: C27H35Cl2F2NO4
• Molecular Weight: 546.48 g/mol
• Exact Mass: 545.19
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1cc(F)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1CC1=CC(Cl)=C(Cl)CC1
• InChI: InChI=1S/C27H35Cl2F2NO4/c1-3-35-27(34)9-7-19-13-25(30)26(31)14-22(19)17(2)36-16-21(33)15-32-10-4-5-20(32)11-18-6-8-23(28)24(29)12-18/h12-14,17,20-21,33H,3-11,15-16H2,1-2H3/t17-,20+,21-/m1/s1
• InChIKey: XQYSZROLNXDFNQ-JRGCBEDISA-N
• XLogP: 6.16
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate (CID 118486946) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1CC1=CC(Cl)=C(Cl)CC1.

What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate?

The InChIKey is XQYSZROLNXDFNQ-JRGCBEDISA-N. The full InChI is InChI=1S/C27H35Cl2F2NO4/c1-3-35-27(34)9-7-19-13-25(30)26(31)14-22(19)17(2)36-16-21(33)15-32-10-4-5-20(32)11-18-6-8-23(28)24(29)12-18/h12-14,17,20-21,33H,3-11,15-16H2,1-2H3/t17-,20+,21-/m1/s1.

What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate has a molecular weight of 546.48 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorocyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate is sourced from PubChem (CID 118486946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).