2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid

C29H26ClNO5S — CID 19767766

About 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid

2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid (PubChem CID 19767766) has the molecular formula C29H26ClNO5S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
• PubChem CID: 19767766
• Molecular Formula: C29H26ClNO5S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.12
• IUPAC Name: 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
• SMILES: O=C(O)CCSC(CCc1ccccc1C(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H26ClNO5S/c30-22-11-8-20-9-12-23(31-26(20)17-22)18-36-24-6-3-5-21(16-24)27(37-15-14-28(32)33)13-10-19-4-1-2-7-25(19)29(34)35/h1-9,11-12,16-17,27H,10,13-15,18H2,(H,32,33)(H,34,35)
• InChIKey: UMRZLVIPKNWGHU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid?

The IUPAC name of 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid (CID 19767766) is 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid.

What is the SMILES notation for 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid?

The canonical SMILES for 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid is O=C(O)CCSC(CCc1ccccc1C(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid?

The InChIKey is UMRZLVIPKNWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO5S/c30-22-11-8-20-9-12-23(31-26(20)17-22)18-36-24-6-3-5-21(16-24)27(37-15-14-28(32)33)13-10-19-4-1-2-7-25(19)29(34)35/h1-9,11-12,16-17,27H,10,13-15,18H2,(H,32,33)(H,34,35).

What are the key properties of 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid?

2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid has a molecular weight of 536.05 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid is sourced from PubChem (CID 19767766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).