[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid

C27H30Cl2F2N3O10P — CID 166789440

About [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid

[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid (PubChem CID 166789440) has the molecular formula C27H30Cl2F2N3O10P and a molecular weight of 696.42 g/mol. Its IUPAC name is [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid
• PubChem CID: 166789440
• Molecular Formula: C27H30Cl2F2N3O10P
• Molecular Weight: 696.42 g/mol
• Exact Mass: 695.10
• IUPAC Name: [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(N(CCOP(=O)(O)O)C(=O)O)C2
• InChI: InChI=1S/C27H30Cl2F2N3O10P/c28-18-3-1-16(11-20(18)30)42-14-23(35)32-26-5-7-27(8-6-26,22(13-26)34(25(37)38)9-10-44-45(39,40)41)33-24(36)15-43-17-2-4-19(29)21(31)12-17/h1-4,11-12,22H,5-10,13-15H2,(H,32,35)(H,33,36)(H,37,38)(H2,39,40,41)
• InChIKey: AYWBIIIEBGBBON-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 183.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid?

The IUPAC name of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid (CID 166789440) is [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid.

What is the SMILES notation for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid?

The canonical SMILES for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(N(CCOP(=O)(O)O)C(=O)O)C2.

What is the InChIKey of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid?

The InChIKey is AYWBIIIEBGBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F2N3O10P/c28-18-3-1-16(11-20(18)30)42-14-23(35)32-26-5-7-27(8-6-26,22(13-26)34(25(37)38)9-10-44-45(39,40)41)33-24(36)15-43-17-2-4-19(29)21(31)12-17/h1-4,11-12,22H,5-10,13-15H2,(H,32,35)(H,33,36)(H,37,38)(H2,39,40,41).

What are the key properties of [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid?

[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid has a molecular weight of 696.42 g/mol, XLogP of 3.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]-(2-phosphonooxyethyl)carbamic acid is sourced from PubChem (CID 166789440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).