5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid

C37H37ClFN3O4 — CID 168967500

About 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid

5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid (PubChem CID 168967500) has the molecular formula C37H37ClFN3O4 and a molecular weight of 642.17 g/mol. Its IUPAC name is 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid
• PubChem CID: 168967500
• Molecular Formula: C37H37ClFN3O4
• Molecular Weight: 642.17 g/mol
• Exact Mass: 641.25
• IUPAC Name: 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid
• SMILES: Cc1ccc2c(n1)CCCC2N(CCCCC(=O)O)CCc1cc(F)ccc1OCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
• InChI: InChI=1S/C37H37ClFN3O4/c1-24-8-15-30-31(40-24)5-4-6-33(30)42(19-3-2-7-36(43)44)20-18-27-21-29(39)14-17-34(27)45-23-25-9-11-26(12-10-25)37-41-32-22-28(38)13-16-35(32)46-37/h8-17,21-22,33H,2-7,18-20,23H2,1H3,(H,43,44)
• InChIKey: GIBXMCFHFZXBAY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.17
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid?

The IUPAC name of 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid (CID 168967500) is 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid.

What is the SMILES notation for 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid?

The canonical SMILES for 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid is Cc1ccc2c(n1)CCCC2N(CCCCC(=O)O)CCc1cc(F)ccc1OCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1.

What is the InChIKey of 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid?

The InChIKey is GIBXMCFHFZXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN3O4/c1-24-8-15-30-31(40-24)5-4-6-33(30)42(19-3-2-7-36(43)44)20-18-27-21-29(39)14-17-34(27)45-23-25-9-11-26(12-10-25)37-41-32-22-28(38)13-16-35(32)46-37/h8-17,21-22,33H,2-7,18-20,23H2,1H3,(H,43,44).

What are the key properties of 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid?

5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid has a molecular weight of 642.17 g/mol, XLogP of 8.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]methoxy]-5-fluorophenyl]ethyl-(2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]pentanoic acid is sourced from PubChem (CID 168967500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).