3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid

C35H36ClNO3S — CID 69168880

About 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid

3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (PubChem CID 69168880) has the molecular formula C35H36ClNO3S and a molecular weight of 586.20 g/mol. Its IUPAC name is 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
• PubChem CID: 69168880
• Molecular Formula: C35H36ClNO3S
• Molecular Weight: 586.20 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
• SMILES: CC(CO)c1ccccc1C(CCSCC(C(=O)O)C1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H36ClNO3S/c1-23(21-38)30-7-2-3-8-32(30)31(17-18-41-22-33(35(39)40)25-10-11-25)27-6-4-5-24(19-27)9-15-29-16-13-26-12-14-28(36)20-34(26)37-29/h2-9,12-16,19-20,23,25,31,33,38H,10-11,17-18,21-22H2,1H3,(H,39,40)/b15-9+
• InChIKey: YMCSQQBNEFIXJJ-OQLLNIDSSA-N
• XLogP: 8.52
• TPSA: 70.42 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	586.20
LogP ≤ 5	8.52
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 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?

The IUPAC name of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (CID 69168880) is 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?

The canonical SMILES for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is CC(CO)c1ccccc1C(CCSCC(C(=O)O)C1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?

The InChIKey is YMCSQQBNEFIXJJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C35H36ClNO3S/c1-23(21-38)30-7-2-3-8-32(30)31(17-18-41-22-33(35(39)40)25-10-11-25)27-6-4-5-24(19-27)9-15-29-16-13-26-12-14-28(36)20-34(26)37-29/h2-9,12-16,19-20,23,25,31,33,38H,10-11,17-18,21-22H2,1H3,(H,39,40)/b15-9+.

What are the key properties of 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?

3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 586.20 g/mol, XLogP of 8.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 69168880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).