5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid

C35H37ClN2O4S2 — CID 19857222

About 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid

5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid (PubChem CID 19857222) has the molecular formula C35H37ClN2O4S2 and a molecular weight of 649.28 g/mol. Its IUPAC name is 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid
• PubChem CID: 19857222
• Molecular Formula: C35H37ClN2O4S2
• Molecular Weight: 649.28 g/mol
• Exact Mass: 648.19
• IUPAC Name: 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid
• SMILES: CCN(CC)C(=O)C(C)SSC(CCC(=O)O)Cc1cccc(Oc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1
• InChI: InChI=1S/C35H37ClN2O4S2/c1-4-38(5-2)35(41)24(3)43-44-32(18-19-34(39)40)22-26-9-7-11-31(21-26)42-30-10-6-8-25(20-30)12-16-29-17-14-27-13-15-28(36)23-33(27)37-29/h6-17,20-21,23-24,32H,4-5,18-19,22H2,1-3H3,(H,39,40)/b16-12+
• InChIKey: ROFAOBTUSYDZLX-FOWTUZBSSA-N
• XLogP: 9.27
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.28
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid?

The IUPAC name of 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid (CID 19857222) is 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid.

What is the SMILES notation for 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid?

The canonical SMILES for 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid is CCN(CC)C(=O)C(C)SSC(CCC(=O)O)Cc1cccc(Oc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1.

What is the InChIKey of 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid?

The InChIKey is ROFAOBTUSYDZLX-FOWTUZBSSA-N. The full InChI is InChI=1S/C35H37ClN2O4S2/c1-4-38(5-2)35(41)24(3)43-44-32(18-19-34(39)40)22-26-9-7-11-31(21-26)42-30-10-6-8-25(20-30)12-16-29-17-14-27-13-15-28(36)23-33(27)37-29/h6-17,20-21,23-24,32H,4-5,18-19,22H2,1-3H3,(H,39,40)/b16-12+.

What are the key properties of 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid?

5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid has a molecular weight of 649.28 g/mol, XLogP of 9.27, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]phenyl]-4-[[1-(diethylamino)-1-oxopropan-2-yl]disulfanyl]pentanoic acid is sourced from PubChem (CID 19857222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).