2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C36H40ClNO3S — CID 143128470

About 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 143128470) has the molecular formula C36H40ClNO3S and a molecular weight of 602.24 g/mol. Its IUPAC name is 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• PubChem CID: 143128470
• Molecular Formula: C36H40ClNO3S
• Molecular Weight: 602.24 g/mol
• Exact Mass: 601.24
• IUPAC Name: 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• SMILES: CC(C)(O)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.COC(=O)CC1(CS)CC1
• InChI: InChI=1S/C29H28ClNO.C7H12O2S/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26;1-9-6(8)4-7(5-10)2-3-7/h3-5,7-8,10,12-20,32H,6,9,11H2,1-2H3;10H,2-5H2,1H3/b17-13+
• InChIKey: GTEPYLIAKQONIL-IWSIBTJSSA-N
• XLogP: 8.72
• TPSA: 59.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.24
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The IUPAC name of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 143128470) is 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

What is the SMILES notation for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The canonical SMILES for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is CC(C)(O)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.COC(=O)CC1(CS)CC1.

What is the InChIKey of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The InChIKey is GTEPYLIAKQONIL-IWSIBTJSSA-N. The full InChI is InChI=1S/C29H28ClNO.C7H12O2S/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26;1-9-6(8)4-7(5-10)2-3-7/h3-5,7-8,10,12-20,32H,6,9,11H2,1-2H3;10H,2-5H2,1H3/b17-13+;.

What are the key properties of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 602.24 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 143128470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).