2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid

C34H32ClNO3S — CID 76543430

About 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid

2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (PubChem CID 76543430) has the molecular formula C34H32ClNO3S and a molecular weight of 570.15 g/mol. Its IUPAC name is 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
• PubChem CID: 76543430
• Molecular Formula: C34H32ClNO3S
• Molecular Weight: 570.15 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
• SMILES: CC(=O)c1ccccc1CCC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1
• InChI: InChI=1S/C34H32ClNO3S/c1-22(37)29-8-3-2-6-24(29)12-16-30(33(40)34(17-18-34)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-31(25)36-28/h2-11,13-15,19-20,30,33,40H,12,16-18,21H2,1H3,(H,38,39)
• InChIKey: JADOMOMCQIEEBG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 67.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.15
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (CID 76543430) is 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is CC(=O)c1ccccc1CCC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1.

What is the InChIKey of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The InChIKey is JADOMOMCQIEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO3S/c1-22(37)29-8-3-2-6-24(29)12-16-30(33(40)34(17-18-34)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-31(25)36-28/h2-11,13-15,19-20,30,33,40H,12,16-18,21H2,1H3,(H,38,39).

What are the key properties of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid has a molecular weight of 570.15 g/mol, XLogP of 8.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is sourced from PubChem (CID 76543430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).