7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate

C34H37F3N2O7 — CID 66822365

About 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate

7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate (PubChem CID 66822365) has the molecular formula C34H37F3N2O7 and a molecular weight of 642.67 g/mol. Its IUPAC name is 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
• PubChem CID: 66822365
• Molecular Formula: C34H37F3N2O7
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.26
• IUPAC Name: 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C34H37F3N2O7/c35-34(36,37)17-6-20-43-29-14-10-25(11-15-29)33(42)46-30-12-7-24(8-13-30)9-16-31(40)44-18-4-2-1-3-5-19-45-32(41)26-21-27(38)23-28(39)22-26/h7-16,21-23H,1-6,17-20,38-39H2/b16-9+
• InChIKey: UPDWMYXJGBZTBB-CXUHLZMHSA-N
• XLogP: 7.16
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	7.16
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 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate?

The IUPAC name of 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate (CID 66822365) is 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate.

What is the SMILES notation for 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate?

The canonical SMILES for 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate?

The InChIKey is UPDWMYXJGBZTBB-CXUHLZMHSA-N. The full InChI is InChI=1S/C34H37F3N2O7/c35-34(36,37)17-6-20-43-29-14-10-25(11-15-29)33(42)46-30-12-7-24(8-13-30)9-16-31(40)44-18-4-2-1-3-5-19-45-32(41)26-21-27(38)23-28(39)22-26/h7-16,21-23H,1-6,17-20,38-39H2/b16-9+.

What are the key properties of 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate?

7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate has a molecular weight of 642.67 g/mol, XLogP of 7.16, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate is sourced from PubChem (CID 66822365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).