[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate

C39H44ClNO4 — CID 142700664

About [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate

[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 142700664) has the molecular formula C39H44ClNO4 and a molecular weight of 626.24 g/mol. Its IUPAC name is [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 142700664
• Molecular Formula: C39H44ClNO4
• Molecular Weight: 626.24 g/mol
• Exact Mass: 625.30
• IUPAC Name: [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@@H](CCc1ccccc1C(C)(C)OC(=O)C(C)(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C39H44ClNO4/c1-37(2,3)35(42)44-34(23-19-27-13-9-10-15-32(27)39(7,8)45-36(43)38(4,5)6)29-14-11-12-26(24-29)16-21-31-22-18-28-17-20-30(40)25-33(28)41-31/h9-18,20-22,24-25,34H,19,23H2,1-8H3/b21-16+/t34-/m0/s1
• InChIKey: YLBFOMBZRVVMLP-WINAQSBPSA-N
• XLogP: 10.15
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.24
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate (CID 142700664) is [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H](CCc1ccccc1C(C)(C)OC(=O)C(C)(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate?

The InChIKey is YLBFOMBZRVVMLP-WINAQSBPSA-N. The full InChI is InChI=1S/C39H44ClNO4/c1-37(2,3)35(42)44-34(23-19-27-13-9-10-15-32(27)39(7,8)45-36(43)38(4,5)6)29-14-11-12-26(24-29)16-21-31-22-18-28-17-20-30(40)25-33(28)41-31/h9-18,20-22,24-25,34H,19,23H2,1-8H3/b21-16+/t34-/m0/s1.

What are the key properties of [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate?

[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 626.24 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142700664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).