2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide

C35H39ClN2O2S — CID 67906809

About 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide

2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide (PubChem CID 67906809) has the molecular formula C35H39ClN2O2S and a molecular weight of 587.23 g/mol. Its IUPAC name is 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide
• PubChem CID: 67906809
• Molecular Formula: C35H39ClN2O2S
• Molecular Weight: 587.23 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide
• SMILES: CC(C(N)=O)c1ccccc1CCC(SCCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H39ClN2O2S/c1-24(34(37)39)31-11-5-4-9-26(31)15-19-33(41-21-7-20-35(2,3)40)28-10-6-8-25(22-28)12-17-30-18-14-27-13-16-29(36)23-32(27)38-30/h4-6,8-14,16-18,22-24,33,40H,7,15,19-21H2,1-3H3,(H2,37,39)/b17-12+
• InChIKey: PRQMORMMYNGGJI-SFQUDFHCSA-N
• XLogP: 8.61
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.23
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide?

The IUPAC name of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide (CID 67906809) is 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide.

What is the SMILES notation for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide?

The canonical SMILES for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide is CC(C(N)=O)c1ccccc1CCC(SCCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide?

The InChIKey is PRQMORMMYNGGJI-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H39ClN2O2S/c1-24(34(37)39)31-11-5-4-9-26(31)15-19-33(41-21-7-20-35(2,3)40)28-10-6-8-25(22-28)12-17-30-18-14-27-13-16-29(36)23-32(27)38-30/h4-6,8-14,16-18,22-24,33,40H,7,15,19-21H2,1-3H3,(H2,37,39)/b17-12+.

What are the key properties of 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide?

2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide has a molecular weight of 587.23 g/mol, XLogP of 8.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(4-hydroxy-4-methylpentyl)sulfanylpropyl]phenyl]propanamide is sourced from PubChem (CID 67906809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).