3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid

C29H20Cl2FNO2S — CID 69410392

About 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid

3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid (PubChem CID 69410392) has the molecular formula C29H20Cl2FNO2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid
• PubChem CID: 69410392
• Molecular Formula: C29H20Cl2FNO2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.06
• IUPAC Name: 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid
• SMILES: O=C(O)CCSC1c2cc(C=Cc3ccc4cc(F)c(Cl)cc4n3)ccc2C=Cc2c(Cl)cccc21
• InChI: InChI=1S/C29H20Cl2FNO2S/c30-24-3-1-2-22-21(24)11-8-18-6-4-17(14-23(18)29(22)36-13-12-28(34)35)5-9-20-10-7-19-15-26(32)25(31)16-27(19)33-20/h1-11,14-16,29H,12-13H2,(H,34,35)
• InChIKey: WJCXDRWWUUNXIZ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid (CID 69410392) is 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid.

What is the SMILES notation for 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid is O=C(O)CCSC1c2cc(C=Cc3ccc4cc(F)c(Cl)cc4n3)ccc2C=Cc2c(Cl)cccc21.

What is the InChIKey of 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid?

The InChIKey is WJCXDRWWUUNXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FNO2S/c30-24-3-1-2-22-21(24)11-8-18-6-4-17(14-23(18)29(22)36-13-12-28(34)35)5-9-20-10-7-19-15-26(32)25(31)16-27(19)33-20/h1-11,14-16,29H,12-13H2,(H,34,35).

What are the key properties of 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid?

3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid has a molecular weight of 536.46 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[12-chloro-5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]sulfanyl]propanoic acid is sourced from PubChem (CID 69410392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).