ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate

C26H26ClFN2O4 — CID 155141286

About ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate

ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate (PubChem CID 155141286) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
• PubChem CID: 155141286
• Molecular Formula: C26H26ClFN2O4
• Molecular Weight: 484.96 g/mol
• Exact Mass: 484.16
• IUPAC Name: ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)ccnc3c2)C1
• InChI: InChI=1S/C26H26ClFN2O4/c1-3-33-25(31)12-17-9-11-30(15-17)26(32)16(2)34-19-5-7-22-20(8-10-29-24(22)14-19)21-6-4-18(28)13-23(21)27/h4-8,10,13-14,16-17H,3,9,11-12,15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GRKJFYBEMYSCKP-IAGOWNOFSA-N
• XLogP: 5.26
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate (CID 155141286) is ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)ccnc3c2)C1.

What is the InChIKey of ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate?

The InChIKey is GRKJFYBEMYSCKP-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c1-3-33-25(31)12-17-9-11-30(15-17)26(32)16(2)34-19-5-7-22-20(8-10-29-24(22)14-19)21-6-4-18(28)13-23(21)27/h4-8,10,13-14,16-17H,3,9,11-12,15H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate?

ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate has a molecular weight of 484.96 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 155141286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).