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

C30H29F3N2O7 — CID 66823249

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

5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate (PubChem CID 66823249) has the molecular formula C30H29F3N2O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
• PubChem CID: 66823249
• Molecular Formula: C30H29F3N2O7
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.19
• IUPAC Name: 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C30H29F3N2O7/c31-30(32,33)19-41-25-11-7-21(8-12-25)29(38)42-26-9-4-20(5-10-26)6-13-27(36)39-14-2-1-3-15-40-28(37)22-16-23(34)18-24(35)17-22/h4-13,16-18H,1-3,14-15,19,34-35H2/b13-6+
• InChIKey: FTWMZTLEEFIHDB-AWNIVKPZSA-N
• XLogP: 5.59
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	5.59
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 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate?

The IUPAC name of 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate (CID 66823249) is 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate.

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

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

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

The InChIKey is FTWMZTLEEFIHDB-AWNIVKPZSA-N. The full InChI is InChI=1S/C30H29F3N2O7/c31-30(32,33)19-41-25-11-7-21(8-12-25)29(38)42-26-9-4-20(5-10-26)6-13-27(36)39-14-2-1-3-15-40-28(37)22-16-23(34)18-24(35)17-22/h4-13,16-18H,1-3,14-15,19,34-35H2/b13-6+.

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

5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate has a molecular weight of 586.56 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate is sourced from PubChem (CID 66823249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).