7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid

C25H36ClNO3 — CID 24811839

About 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid

7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid (PubChem CID 24811839) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid.

Molecular Properties

• Compound Name: 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
• PubChem CID: 24811839
• Molecular Formula: C25H36ClNO3
• Molecular Weight: 434.02 g/mol
• Exact Mass: 433.24
• IUPAC Name: 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
• SMILES: CC(C)(C)CCCC(O)c1ccc(N2CCC(Cl)C2C#CCCCCC(=O)O)cc1
• InChI: InChI=1S/C25H36ClNO3/c1-25(2,3)17-8-10-23(28)19-12-14-20(15-13-19)27-18-16-21(26)22(27)9-6-4-5-7-11-24(29)30/h12-15,21-23,28H,4-5,7-8,10-11,16-18H2,1-3H3,(H,29,30)
• InChIKey: FTKLPCFHSRIIDD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?

The IUPAC name of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid (CID 24811839) is 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid.

What is the SMILES notation for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?

The canonical SMILES for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid is CC(C)(C)CCCC(O)c1ccc(N2CCC(Cl)C2C#CCCCCC(=O)O)cc1.

What is the InChIKey of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?

The InChIKey is FTKLPCFHSRIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO3/c1-25(2,3)17-8-10-23(28)19-12-14-20(15-13-19)27-18-16-21(26)22(27)9-6-4-5-7-11-24(29)30/h12-15,21-23,28H,4-5,7-8,10-11,16-18H2,1-3H3,(H,29,30).

What are the key properties of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?

7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid has a molecular weight of 434.02 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid is sourced from PubChem (CID 24811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).