2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

C27H23F3N2O7 — CID 87168839

About 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 87168839) has the molecular formula C27H23F3N2O7 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• PubChem CID: 87168839
• Molecular Formula: C27H23F3N2O7
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(F)C(F)F)cc3)cc2)c1
• InChI: InChI=1S/C27H23F3N2O7/c28-24(29)25(30)38-21-8-4-17(5-9-21)27(35)39-22-6-1-16(2-7-22)3-10-23(33)36-11-12-37-26(34)18-13-19(31)15-20(32)14-18/h1-10,13-15,24-25H,11-12,31-32H2/b10-3+
• InChIKey: GJAASFWKLWTNAC-XCVCLJGOSA-N
• XLogP: 4.42
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The IUPAC name of 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 87168839) is 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

What is the SMILES notation for 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The canonical SMILES for 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(F)C(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The InChIKey is GJAASFWKLWTNAC-XCVCLJGOSA-N. The full InChI is InChI=1S/C27H23F3N2O7/c28-24(29)25(30)38-21-8-4-17(5-9-21)27(35)39-22-6-1-16(2-7-22)3-10-23(33)36-11-12-37-26(34)18-13-19(31)15-20(32)14-18/h1-10,13-15,24-25H,11-12,31-32H2/b10-3+.

What are the key properties of 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 544.48 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[4-(1,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 87168839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).