(1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid

C40H41ClFNO9 — CID 145431462

About (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid

(1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid (PubChem CID 145431462) has the molecular formula C40H41ClFNO9 and a molecular weight of 734.22 g/mol. Its IUPAC name is (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid
• PubChem CID: 145431462
• Molecular Formula: C40H41ClFNO9
• Molecular Weight: 734.22 g/mol
• Exact Mass: 733.25
• IUPAC Name: (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid
• SMILES: CC(Cc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCC1=C/CC/C=C/C(C(=O)O)=C\1)NC[C@@H](CO)C(=O)O
• InChI: InChI=1S/C40H41ClFNO9/c1-23(43-20-27(21-44)40(47)48)16-26-18-32(41)36(19-35(26)51-22-24-6-3-2-4-7-25(17-24)39(45)46)52-33-12-10-29-28(8-5-9-30(29)33)31-11-13-34-38(37(31)42)50-15-14-49-34/h4-9,11,13,17-19,23,27,33,43-44H,2-3,10,12,14-16,20-22H2,1H3,(H,45,46)(H,47,48)/b7-4-,24-6+,25-17+/t23?,27-,33-/m0/s1
• InChIKey: MZKCTHBSPSKJND-VSCJZMCISA-N
• XLogP: 6.86
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.22
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid?

The IUPAC name of (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid (CID 145431462) is (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid.

What is the SMILES notation for (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid?

The canonical SMILES for (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid is CC(Cc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCC1=C/CC/C=C/C(C(=O)O)=C\1)NC[C@@H](CO)C(=O)O.

What is the InChIKey of (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid?

The InChIKey is MZKCTHBSPSKJND-VSCJZMCISA-N. The full InChI is InChI=1S/C40H41ClFNO9/c1-23(43-20-27(21-44)40(47)48)16-26-18-32(41)36(19-35(26)51-22-24-6-3-2-4-7-25(17-24)39(45)46)52-33-12-10-29-28(8-5-9-30(29)33)31-11-13-34-38(37(31)42)50-15-14-49-34/h4-9,11,13,17-19,23,27,33,43-44H,2-3,10,12,14-16,20-22H2,1H3,(H,45,46)(H,47,48)/b7-4-,24-6+,25-17+/t23?,27-,33-/m0/s1.

What are the key properties of (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid?

(1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid has a molecular weight of 734.22 g/mol, XLogP of 6.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,7Z)-3-[[2-[2-[[(2S)-2-carboxy-3-hydroxypropyl]amino]propyl]-4-chloro-5-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]cycloocta-1,3,7-triene-1-carboxylic acid is sourced from PubChem (CID 145431462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).