2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate

C28H25F3N2O7 — CID 66823053

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

2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate (PubChem CID 66823053) has the molecular formula C28H25F3N2O7 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
• PubChem CID: 66823053
• Molecular Formula: C28H25F3N2O7
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.16
• IUPAC Name: 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C28H25F3N2O7/c29-28(30,31)11-12-37-23-8-4-19(5-9-23)27(36)40-24-6-1-18(2-7-24)3-10-25(34)38-13-14-39-26(35)20-15-21(32)17-22(33)16-20/h1-10,15-17H,11-14,32-33H2
• InChIKey: SOJQEDJFHPIXEN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.81
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-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate?

The IUPAC name of 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate (CID 66823053) is 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate.

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

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

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

The InChIKey is SOJQEDJFHPIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O7/c29-28(30,31)11-12-37-23-8-4-19(5-9-23)27(36)40-24-6-1-18(2-7-24)3-10-25(34)38-13-14-39-26(35)20-15-21(32)17-22(33)16-20/h1-10,15-17H,11-14,32-33H2.

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

2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate has a molecular weight of 558.51 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate is sourced from PubChem (CID 66823053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).