3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

C32H40F2N2O5 — CID 123884037

About 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (PubChem CID 123884037) has the molecular formula C32H40F2N2O5 and a molecular weight of 570.68 g/mol. Its IUPAC name is 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• PubChem CID: 123884037
• Molecular Formula: C32H40F2N2O5
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.29
• IUPAC Name: 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• SMILES: CCCCCC12CCC(C(F)(F)Oc3ccc(C=CC(=O)OCCc4c(N)cc(N)cc4C(=O)O)cc3)(CC1)CC2
• InChI: InChI=1S/C32H40F2N2O5/c1-2-3-4-12-30-13-16-31(17-14-30,18-15-30)32(33,34)41-24-8-5-22(6-9-24)7-10-28(37)40-19-11-25-26(29(38)39)20-23(35)21-27(25)36/h5-10,20-21H,2-4,11-19,35-36H2,1H3,(H,38,39)
• InChIKey: VKFWHLVIMUAGOZ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (CID 123884037) is 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is CCCCCC12CCC(C(F)(F)Oc3ccc(C=CC(=O)OCCc4c(N)cc(N)cc4C(=O)O)cc3)(CC1)CC2.

What is the InChIKey of 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The InChIKey is VKFWHLVIMUAGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O5/c1-2-3-4-12-30-13-16-31(17-14-30,18-15-30)32(33,34)41-24-8-5-22(6-9-24)7-10-28(37)40-19-11-25-26(29(38)39)20-23(35)21-27(25)36/h5-10,20-21H,2-4,11-19,35-36H2,1H3,(H,38,39).

What are the key properties of 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid has a molecular weight of 570.68 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is sourced from PubChem (CID 123884037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).