2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

C26H21F3N2O6 — CID 66823301

About 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 66823301) has the molecular formula C26H21F3N2O6 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• PubChem CID: 66823301
• Molecular Formula: C26H21F3N2O6
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C26H21F3N2O6/c27-26(28,29)19-6-4-17(5-7-19)25(34)37-22-8-1-16(2-9-22)3-10-23(32)35-11-12-36-24(33)18-13-20(30)15-21(31)14-18/h1-10,13-15H,11-12,30-31H2/b10-3+
• InChIKey: BYKDSPPIPWFZHH-XCVCLJGOSA-N
• XLogP: 4.50
• TPSA: 130.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The IUPAC name of 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 66823301) is 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

What is the SMILES notation for 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The canonical SMILES for 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The InChIKey is BYKDSPPIPWFZHH-XCVCLJGOSA-N. The full InChI is InChI=1S/C26H21F3N2O6/c27-26(28,29)19-6-4-17(5-7-19)25(34)37-22-8-1-16(2-9-22)3-10-23(32)35-11-12-36-24(33)18-13-20(30)15-21(31)14-18/h1-10,13-15H,11-12,30-31H2/b10-3+.

What are the key properties of 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 514.46 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 66823301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).