(E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid

C29H28FNO6 — CID 154109617

About (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid

(E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid (PubChem CID 154109617) has the molecular formula C29H28FNO6 and a molecular weight of 505.54 g/mol. Its IUPAC name is (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid
• PubChem CID: 154109617
• Molecular Formula: C29H28FNO6
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid
• SMILES: CC(=O)O[C@@H](CC(=O)O)C[C@@H](/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)OC(C)=O
• InChI: InChI=1S/C29H28FNO6/c1-17(32)36-22(15-23(16-27(34)35)37-18(2)33)13-14-25-28(19-9-11-21(30)12-10-19)24-5-3-4-6-26(24)31-29(25)20-7-8-20/h3-6,9-14,20,22-23H,7-8,15-16H2,1-2H3,(H,34,35)/b14-13+/t22-,23-/m1/s1
• InChIKey: FEWOIMJPZOGSHK-OKRGKCMKSA-N
• XLogP: 5.66
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid?

The IUPAC name of (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid (CID 154109617) is (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid is CC(=O)O[C@@H](CC(=O)O)C[C@@H](/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)OC(C)=O.

What is the InChIKey of (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid?

The InChIKey is FEWOIMJPZOGSHK-OKRGKCMKSA-N. The full InChI is InChI=1S/C29H28FNO6/c1-17(32)36-22(15-23(16-27(34)35)37-18(2)33)13-14-25-28(19-9-11-21(30)12-10-19)24-5-3-4-6-26(24)31-29(25)20-7-8-20/h3-6,9-14,20,22-23H,7-8,15-16H2,1-2H3,(H,34,35)/b14-13+/t22-,23-/m1/s1.

What are the key properties of (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid?

(E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid has a molecular weight of 505.54 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-3,5-diacetyloxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid is sourced from PubChem (CID 154109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).