2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

C28H28ClFN2O4 — CID 159471865

About 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 159471865) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 159471865
• Molecular Formula: C28H28ClFN2O4
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C28H28ClFN2O4/c29-24-14-10-20(30)17-23(24)27(33)32-26(28(34)35)16-18-7-12-22(13-8-18)36-15-3-5-21-11-9-19-4-1-2-6-25(19)31-21/h7-14,17,26H,1-6,15-16H2,(H,32,33)(H,34,35)
• InChIKey: LVXGCRMHGNCBLC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (CID 159471865) is 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1cc(F)ccc1Cl.

What is the InChIKey of 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The InChIKey is LVXGCRMHGNCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c29-24-14-10-20(30)17-23(24)27(33)32-26(28(34)35)16-18-7-12-22(13-8-18)36-15-3-5-21-11-9-19-4-1-2-6-25(19)31-21/h7-14,17,26H,1-6,15-16H2,(H,32,33)(H,34,35).

What are the key properties of 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 510.99 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 159471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).