3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid

C33H35F2N3O6 — CID 123987630

About 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid

3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid (PubChem CID 123987630) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid
• PubChem CID: 123987630
• Molecular Formula: C33H35F2N3O6
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.25
• IUPAC Name: 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid
• SMILES: CCC(Cc1c(N)cc(C(=O)O)cc1N)OC(=O)C=Cc1ccc(OC(F)(F)c2ccc(OCCCCCC#N)cc2)cc1
• InChI: InChI=1S/C33H35F2N3O6/c1-2-25(21-28-29(37)19-23(32(40)41)20-30(28)38)43-31(39)16-9-22-7-12-27(13-8-22)44-33(34,35)24-10-14-26(15-11-24)42-18-6-4-3-5-17-36/h7-16,19-20,25H,2-6,18,21,37-38H2,1H3,(H,40,41)
• InChIKey: SXJDEMSAEOBMOJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 157.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	6.72
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-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid?

The IUPAC name of 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid (CID 123987630) is 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid.

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

The canonical SMILES for 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid is CCC(Cc1c(N)cc(C(=O)O)cc1N)OC(=O)C=Cc1ccc(OC(F)(F)c2ccc(OCCCCCC#N)cc2)cc1.

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

The InChIKey is SXJDEMSAEOBMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c1-2-25(21-28-29(37)19-23(32(40)41)20-30(28)38)43-31(39)16-9-22-7-12-27(13-8-22)44-33(34,35)24-10-14-26(15-11-24)42-18-6-4-3-5-17-36/h7-16,19-20,25H,2-6,18,21,37-38H2,1H3,(H,40,41).

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

3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid has a molecular weight of 607.65 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid is sourced from PubChem (CID 123987630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).