2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid

C34H34ClNO4S — CID 146452430

About 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 146452430) has the molecular formula C34H34ClNO4S and a molecular weight of 588.17 g/mol. Its IUPAC name is 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 146452430
• Molecular Formula: C34H34ClNO4S
• Molecular Weight: 588.17 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC(C)(O)c1ccccc1OCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C34H34ClNO4S/c1-33(2,39)28-8-3-4-9-30(28)40-21-31(41-22-34(16-17-34)20-32(37)38)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(35)19-29(24)36-27/h3-15,18-19,31,39H,16-17,20-22H2,1-2H3,(H,37,38)/b14-10+
• InChIKey: WOADOKWYENACBD-GXDHUFHOSA-N
• XLogP: 8.39
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.17
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 146452430) is 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid.

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

The canonical SMILES for 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1OCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is WOADOKWYENACBD-GXDHUFHOSA-N. The full InChI is InChI=1S/C34H34ClNO4S/c1-33(2,39)28-8-3-4-9-30(28)40-21-31(41-22-34(16-17-34)20-32(37)38)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(35)19-29(24)36-27/h3-15,18-19,31,39H,16-17,20-22H2,1-2H3,(H,37,38)/b14-10+.

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

2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 588.17 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[2-(2-hydroxypropan-2-yl)phenoxy]ethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 146452430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).