[4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate

C30H30F4N2O5 — CID 175176492

About [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate

[4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (PubChem CID 175176492) has the molecular formula C30H30F4N2O5 and a molecular weight of 574.57 g/mol. Its IUPAC name is [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
• PubChem CID: 175176492
• Molecular Formula: C30H30F4N2O5
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.21
• IUPAC Name: [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
• SMILES: CCCCCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1)c1cc(N)cc(N)c1
• InChI: InChI=1S/C30H30F4N2O5/c1-2-3-4-5-14-39-28(38)26(21-16-22(35)18-23(36)17-21)15-19-6-10-24(11-7-19)40-27(37)20-8-12-25(13-9-20)41-30(33,34)29(31)32/h6-13,15-18,29H,2-5,14,35-36H2,1H3
• InChIKey: LPONVPNWLJOTKG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?

The IUPAC name of [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (CID 175176492) is [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.

What is the SMILES notation for [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?

The canonical SMILES for [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is CCCCCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1)c1cc(N)cc(N)c1.

What is the InChIKey of [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?

The InChIKey is LPONVPNWLJOTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N2O5/c1-2-3-4-5-14-39-28(38)26(21-16-22(35)18-23(36)17-21)15-19-6-10-24(11-7-19)40-27(37)20-8-12-25(13-9-20)41-30(33,34)29(31)32/h6-13,15-18,29H,2-5,14,35-36H2,1H3.

What are the key properties of [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?

[4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate has a molecular weight of 574.57 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is sourced from PubChem (CID 175176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).