6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate

C35H39F3N2O6 — CID 123907767

About 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate

6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate (PubChem CID 123907767) has the molecular formula C35H39F3N2O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate.

Molecular Properties

• Compound Name: 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate
• PubChem CID: 123907767
• Molecular Formula: C35H39F3N2O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate
• SMILES: Cc1c(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(CC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1N
• InChI: InChI=1S/C35H39F3N2O6/c1-24-30(39)22-28(23-31(24)40)34(43)46-19-5-3-2-4-18-45-33(42)16-11-25-7-9-26(10-8-25)21-32(41)27-12-14-29(15-13-27)44-20-6-17-35(36,37)38/h7-16,22-23H,2-6,17-21,39-40H2,1H3
• InChIKey: YHODINKJQAAQKU-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 130.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate?

The IUPAC name of 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate (CID 123907767) is 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate.

What is the SMILES notation for 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate?

The canonical SMILES for 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(CC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1N.

What is the InChIKey of 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate?

The InChIKey is YHODINKJQAAQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O6/c1-24-30(39)22-28(23-31(24)40)34(43)46-19-5-3-2-4-18-45-33(42)16-11-25-7-9-26(10-8-25)21-32(41)27-12-14-29(15-13-27)44-20-6-17-35(36,37)38/h7-16,22-23H,2-6,17-21,39-40H2,1H3.

What are the key properties of 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate?

6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate has a molecular weight of 640.70 g/mol, XLogP of 7.28, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate is sourced from PubChem (CID 123907767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).