1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate

C35H36ClNO2S — CID 69174251

About 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate

1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate (PubChem CID 69174251) has the molecular formula C35H36ClNO2S and a molecular weight of 570.20 g/mol. Its IUPAC name is 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate
• PubChem CID: 69174251
• Molecular Formula: C35H36ClNO2S
• Molecular Weight: 570.20 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate
• SMILES: CC(=O)OC(C)Cc1ccccc1CCC(SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H36ClNO2S/c1-24(39-25(2)38)20-30-8-4-3-7-28(30)15-19-35(40-23-27-10-11-27)31-9-5-6-26(21-31)12-17-33-18-14-29-13-16-32(36)22-34(29)37-33/h3-9,12-14,16-18,21-22,24,27,35H,10-11,15,19-20,23H2,1-2H3
• InChIKey: OYCBJWQVZAEAGI-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.20
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate?

The IUPAC name of 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate (CID 69174251) is 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate.

What is the SMILES notation for 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate?

The canonical SMILES for 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate is CC(=O)OC(C)Cc1ccccc1CCC(SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate?

The InChIKey is OYCBJWQVZAEAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClNO2S/c1-24(39-25(2)38)20-30-8-4-3-7-28(30)15-19-35(40-23-27-10-11-27)31-9-5-6-26(21-31)12-17-33-18-14-29-13-16-32(36)22-34(29)37-33/h3-9,12-14,16-18,21-22,24,27,35H,10-11,15,19-20,23H2,1-2H3.

What are the key properties of 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate?

1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate has a molecular weight of 570.20 g/mol, XLogP of 9.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate is sourced from PubChem (CID 69174251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).