methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

C30H25BrClNO4 — CID 124506509

About methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (PubChem CID 124506509) has the molecular formula C30H25BrClNO4 and a molecular weight of 578.89 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• PubChem CID: 124506509
• Molecular Formula: C30H25BrClNO4
• Molecular Weight: 578.89 g/mol
• Exact Mass: 577.07
• IUPAC Name: methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• SMILES: COC(=O)c1ccccc1[C@@H](Br)C[C@H](OC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H25BrClNO4/c1-19(34)37-29(18-27(31)25-8-3-4-9-26(25)30(35)36-2)22-7-5-6-20(16-22)10-14-24-15-12-21-11-13-23(32)17-28(21)33-24/h3-17,27,29H,18H2,1-2H3/b14-10+/t27-,29-/m0/s1
• InChIKey: HSBFIKUWWYDDPH-BAEWBMDYSA-N
• XLogP: 7.98
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.89
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The IUPAC name of methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (CID 124506509) is methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

What is the SMILES notation for methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The canonical SMILES for methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate is COC(=O)c1ccccc1[C@@H](Br)C[C@H](OC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The InChIKey is HSBFIKUWWYDDPH-BAEWBMDYSA-N. The full InChI is InChI=1S/C30H25BrClNO4/c1-19(34)37-29(18-27(31)25-8-3-4-9-26(25)30(35)36-2)22-7-5-6-20(16-22)10-14-24-15-12-21-11-13-23(32)17-28(21)33-24/h3-17,27,29H,18H2,1-2H3/b14-10+/t27-,29-/m0/s1.

What are the key properties of methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate has a molecular weight of 578.89 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate is sourced from PubChem (CID 124506509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).