4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C34H33ClFNO5 — CID 10188686

About 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 10188686) has the molecular formula C34H33ClFNO5 and a molecular weight of 590.09 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 10188686
• Molecular Formula: C34H33ClFNO5
• Molecular Weight: 590.09 g/mol
• Exact Mass: 589.20
• IUPAC Name: 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: O=C(O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(F)cc2)cc1Cl)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H33ClFNO5/c35-31-21-28(25-14-16-30(36)17-15-25)12-13-29(31)23-42-32-6-2-1-5-26(32)18-20-37(19-4-3-7-33(38)39)22-24-8-10-27(11-9-24)34(40)41/h1-2,5-6,8-17,21H,3-4,7,18-20,22-23H2,(H,38,39)(H,40,41)
• InChIKey: PFQHKFIRINNJRD-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.09
LogP ≤ 5	7.72
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 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 10188686) is 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(F)cc2)cc1Cl)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

The InChIKey is PFQHKFIRINNJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFNO5/c35-31-21-28(25-14-16-30(36)17-15-25)12-13-29(31)23-42-32-6-2-1-5-26(32)18-20-37(19-4-3-7-33(38)39)22-24-8-10-27(11-9-24)34(40)41/h1-2,5-6,8-17,21H,3-4,7,18-20,22-23H2,(H,38,39)(H,40,41).

What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?

4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 590.09 g/mol, XLogP of 7.72, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).