2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C35H36INO3S — CID 67968331

About 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 67968331) has the molecular formula C35H36INO3S and a molecular weight of 677.65 g/mol. Its IUPAC name is 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 67968331
• Molecular Formula: C35H36INO3S
• Molecular Weight: 677.65 g/mol
• Exact Mass: 677.15
• IUPAC Name: 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(I)cc3n2)c1
• InChI: InChI=1S/C35H36INO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+
• InChIKey: HJQIAFXDRTWZEB-XNTDXEJSSA-N
• XLogP: 8.90
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.65
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 67968331) is 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(I)cc3n2)c1.

What is the InChIKey of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is HJQIAFXDRTWZEB-XNTDXEJSSA-N. The full InChI is InChI=1S/C35H36INO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+.

What are the key properties of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 677.65 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 67968331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).