[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

C32H27F3N2O5 — CID 142696039

About [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 142696039) has the molecular formula C32H27F3N2O5 and a molecular weight of 576.57 g/mol. Its IUPAC name is [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• PubChem CID: 142696039
• Molecular Formula: C32H27F3N2O5
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.19
• IUPAC Name: [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• SMILES: COc1cc(/C=C/C(=O)c2c(N)ccc(-c3ccc(N)cc3)c2C)ccc1OC(=O)c1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C32H27F3N2O5/c1-19-25(21-5-9-23(36)10-6-21)13-14-26(37)30(19)27(38)15-3-20-4-16-28(29(17-20)40-2)42-31(39)22-7-11-24(12-8-22)41-18-32(33,34)35/h3-17H,18,36-37H2,1-2H3/b15-3+
• InChIKey: XZINQYGFUQYJOH-CRKCGEKBSA-N
• XLogP: 6.89
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The IUPAC name of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (CID 142696039) is [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The canonical SMILES for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is COc1cc(/C=C/C(=O)c2c(N)ccc(-c3ccc(N)cc3)c2C)ccc1OC(=O)c1ccc(OCC(F)(F)F)cc1.

What is the InChIKey of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The InChIKey is XZINQYGFUQYJOH-CRKCGEKBSA-N. The full InChI is InChI=1S/C32H27F3N2O5/c1-19-25(21-5-9-23(36)10-6-21)13-14-26(37)30(19)27(38)15-3-20-4-16-28(29(17-20)40-2)42-31(39)22-7-11-24(12-8-22)41-18-32(33,34)35/h3-17H,18,36-37H2,1-2H3/b15-3+.

What are the key properties of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 576.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 142696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).