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

C27H25F3N2O5 — CID 77222106

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

[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 77222106) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• PubChem CID: 77222106
• Molecular Formula: C27H25F3N2O5
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.17
• IUPAC Name: [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• SMILES: Nc1cc(N)cc(CCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C27H25F3N2O5/c28-27(29,30)17-36-23-10-6-20(7-11-23)26(34)37-24-8-3-18(4-9-24)5-12-25(33)35-13-1-2-19-14-21(31)16-22(32)15-19/h3-12,14-16H,1-2,13,17,31-32H2
• InChIKey: STWKOKRBTPAEBT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.20
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate (CID 77222106) is [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

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

The canonical SMILES for [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate is Nc1cc(N)cc(CCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is STWKOKRBTPAEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c28-27(29,30)17-36-23-10-6-20(7-11-23)26(34)37-24-8-3-18(4-9-24)5-12-25(33)35-13-1-2-19-14-21(31)16-22(32)15-19/h3-12,14-16H,1-2,13,17,31-32H2.

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

[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 514.50 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 77222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).