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

C27H25F3N2O6 — CID 175181208

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

[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 175181208) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
• PubChem CID: 175181208
• Molecular Formula: C27H25F3N2O6
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
• SMILES: CCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCC(F)(F)F)c(OC)c2)cc1)c1ccc(N)cc1N
• InChI: InChI=1S/C27H25F3N2O6/c1-3-36-26(34)21(20-10-7-18(31)14-22(20)32)12-16-4-8-19(9-5-16)38-25(33)17-6-11-23(24(13-17)35-2)37-15-27(28,29)30/h4-14H,3,15,31-32H2,1-2H3
• InChIKey: RMIJOIVJCLWCTC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (CID 175181208) is [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.

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

The canonical SMILES for [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate is CCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCC(F)(F)F)c(OC)c2)cc1)c1ccc(N)cc1N.

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

The InChIKey is RMIJOIVJCLWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6/c1-3-36-26(34)21(20-10-7-18(31)14-22(20)32)12-16-4-8-19(9-5-16)38-25(33)17-6-11-23(24(13-17)35-2)37-15-27(28,29)30/h4-14H,3,15,31-32H2,1-2H3.

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

[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 530.50 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 175181208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).