3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate

C36H35F3N4O10 — CID 161223390

About 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate

3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate (PubChem CID 161223390) has the molecular formula C36H35F3N4O10 and a molecular weight of 740.69 g/mol. Its IUPAC name is 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate
• PubChem CID: 161223390
• Molecular Formula: C36H35F3N4O10
• Molecular Weight: 740.69 g/mol
• Exact Mass: 740.23
• IUPAC Name: 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)O)c1.Nc1cc(N)cc(C(=O)OCCOCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C29H27F3N2O8.C7H8N2O2/c30-29(31,32)18-41-24-8-4-20(5-9-24)28(37)42-25-6-1-19(2-7-25)3-10-26(35)39-13-11-38-12-14-40-27(36)21-15-22(33)17-23(34)16-21;8-5-1-4(7(10)11)2-6(9)3-5/h1-10,15-17H,11-14,18,33-34H2;1-3H,8-9H2,(H,10,11)
• InChIKey: UXURPTNPBXYZMU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 238.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate?

The IUPAC name of 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate (CID 161223390) is 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate.

What is the SMILES notation for 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate?

The canonical SMILES for 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)O)c1.Nc1cc(N)cc(C(=O)OCCOCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate?

The InChIKey is UXURPTNPBXYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O8.C7H8N2O2/c30-29(31,32)18-41-24-8-4-20(5-9-24)28(37)42-25-6-1-19(2-7-25)3-10-26(35)39-13-11-38-12-14-40-27(36)21-15-22(33)17-23(34)16-21;8-5-1-4(7(10)11)2-6(9)3-5/h1-10,15-17H,11-14,18,33-34H2;1-3H,8-9H2,(H,10,11).

What are the key properties of 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate?

3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate has a molecular weight of 740.69 g/mol, XLogP of 4.99, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate is sourced from PubChem (CID 161223390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).