6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate

C34H33F5O7 — CID 153427765

About 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate

6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate (PubChem CID 153427765) has the molecular formula C34H33F5O7 and a molecular weight of 648.62 g/mol. Its IUPAC name is 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
• PubChem CID: 153427765
• Molecular Formula: C34H33F5O7
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.21
• IUPAC Name: 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
• SMILES: Cc1cc(C)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C34H33F5O7/c1-23-19-24(2)21-27(20-23)31(41)44-18-6-4-3-5-17-43-30(40)16-9-25-7-12-29(13-8-25)46-32(42)26-10-14-28(15-11-26)45-22-33(35,36)34(37,38)39/h7-16,19-21H,3-6,17-18,22H2,1-2H3/b16-9+
• InChIKey: PQRLWPFTTDCHOH-CXUHLZMHSA-N
• XLogP: 8.07
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate?

The IUPAC name of 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate (CID 153427765) is 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate.

What is the SMILES notation for 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate?

The canonical SMILES for 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate?

The InChIKey is PQRLWPFTTDCHOH-CXUHLZMHSA-N. The full InChI is InChI=1S/C34H33F5O7/c1-23-19-24(2)21-27(20-23)31(41)44-18-6-4-3-5-17-43-30(40)16-9-25-7-12-29(13-8-25)46-32(42)26-10-14-28(15-11-26)45-22-33(35,36)34(37,38)39/h7-16,19-21H,3-6,17-18,22H2,1-2H3/b16-9+.

What are the key properties of 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate?

6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate has a molecular weight of 648.62 g/mol, XLogP of 8.07, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate is sourced from PubChem (CID 153427765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).