3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

C32H33F2N3O6 — CID 123844393

About 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (PubChem CID 123844393) has the molecular formula C32H33F2N3O6 and a molecular weight of 593.63 g/mol. Its IUPAC name is 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• PubChem CID: 123844393
• Molecular Formula: C32H33F2N3O6
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.23
• IUPAC Name: 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• SMILES: N#CCCCCCCOc1ccc(C(F)(F)Oc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)cc1
• InChI: InChI=1S/C32H33F2N3O6/c33-32(34,23-9-13-25(14-10-23)41-18-5-3-1-2-4-17-35)43-26-11-6-22(7-12-26)8-15-30(38)42-19-16-27-28(31(39)40)20-24(36)21-29(27)37/h6-15,20-21H,1-5,16,18-19,36-37H2,(H,39,40)
• InChIKey: XZQLRUCDTKMVCA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 157.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (CID 123844393) is 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is N#CCCCCCCOc1ccc(C(F)(F)Oc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)cc1.

What is the InChIKey of 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The InChIKey is XZQLRUCDTKMVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O6/c33-32(34,23-9-13-25(14-10-23)41-18-5-3-1-2-4-17-35)43-26-11-6-22(7-12-26)8-15-30(38)42-19-16-27-28(31(39)40)20-24(36)21-29(27)37/h6-15,20-21H,1-5,16,18-19,36-37H2,(H,39,40).

What are the key properties of 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid has a molecular weight of 593.63 g/mol, XLogP of 6.33, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is sourced from PubChem (CID 123844393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).