4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate

C31H31F3N2O7 — CID 66822873

About 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate

4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate (PubChem CID 66822873) has the molecular formula C31H31F3N2O7 and a molecular weight of 600.59 g/mol. Its IUPAC name is 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
• PubChem CID: 66822873
• Molecular Formula: C31H31F3N2O7
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.21
• IUPAC Name: 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C31H31F3N2O7/c32-31(33,34)14-3-17-40-26-11-7-22(8-12-26)30(39)43-27-9-4-21(5-10-27)6-13-28(37)41-15-1-2-16-42-29(38)23-18-24(35)20-25(36)19-23/h4-13,18-20H,1-3,14-17,35-36H2
• InChIKey: MTDYPUDSNLRBPZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	5.99
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 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate?

The IUPAC name of 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate (CID 66822873) is 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate.

What is the SMILES notation for 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate?

The canonical SMILES for 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate?

The InChIKey is MTDYPUDSNLRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O7/c32-31(33,34)14-3-17-40-26-11-7-22(8-12-26)30(39)43-27-9-4-21(5-10-27)6-13-28(37)41-15-1-2-16-42-29(38)23-18-24(35)20-25(36)19-23/h4-13,18-20H,1-3,14-17,35-36H2.

What are the key properties of 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate?

4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate has a molecular weight of 600.59 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate is sourced from PubChem (CID 66822873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).