ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate

C40H54F3NO7 — CID 160705999

About ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate

ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate (PubChem CID 160705999) has the molecular formula C40H54F3NO7 and a molecular weight of 717.87 g/mol. Its IUPAC name is ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
• PubChem CID: 160705999
• Molecular Formula: C40H54F3NO7
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.39
• IUPAC Name: ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate
• SMILES: CCOC(=O)COCCCC(CCCOc1cc(F)c(C2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)c(F)c1)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H54F3NO7/c1-8-48-35(45)23-47-17-11-14-28(50-24-36(46)51-39(3,4)5)15-12-18-49-29-21-33(41)37(34(42)22-29)38-32-20-27-13-9-10-16-30(27)31(32)19-26(2)44(38)25-40(6,7)43/h9-10,13,16,21-22,26,28,38H,8,11-12,14-15,17-20,23-25H2,1-7H3/t26-,28?,38?/m1/s1
• InChIKey: RRFUJWMHJYMZPO-IFRDOSTCSA-N
• XLogP: 8.10
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?

The IUPAC name of ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate (CID 160705999) is ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate.

What is the SMILES notation for ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?

The canonical SMILES for ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate is CCOC(=O)COCCCC(CCCOc1cc(F)c(C2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)c(F)c1)OCC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?

The InChIKey is RRFUJWMHJYMZPO-IFRDOSTCSA-N. The full InChI is InChI=1S/C40H54F3NO7/c1-8-48-35(45)23-47-17-11-14-28(50-24-36(46)51-39(3,4)5)15-12-18-49-29-21-33(41)37(34(42)22-29)38-32-20-27-13-9-10-16-30(27)31(32)19-26(2)44(38)25-40(6,7)43/h9-10,13,16,21-22,26,28,38H,8,11-12,14-15,17-20,23-25H2,1-7H3/t26-,28?,38?/m1/s1.

What are the key properties of ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate?

ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate has a molecular weight of 717.87 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]heptoxy]acetate is sourced from PubChem (CID 160705999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).