6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate

C38H42O7S — CID 155241551

About 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate

6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 155241551) has the molecular formula C38H42O7S and a molecular weight of 642.81 g/mol. Its IUPAC name is 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 155241551
• Molecular Formula: C38H42O7S
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.27
• IUPAC Name: 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc2c(c1CC)C(C)c1cc(C(=O)Sc3ccc(OCCCCCCOC(=O)C(=C)C)cc3)ccc1-2
• InChI: InChI=1S/C38H42O7S/c1-6-30-34(43-22-23-44-35(39)7-2)19-18-32-31-17-12-27(24-33(31)26(5)36(30)32)38(41)46-29-15-13-28(14-16-29)42-20-10-8-9-11-21-45-37(40)25(3)4/h7,12-19,24,26H,2-3,6,8-11,20-23H2,1,4-5H3
• InChIKey: YZLCIRCYWVQZBC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate (CID 155241551) is 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate is C=CC(=O)OCCOc1ccc2c(c1CC)C(C)c1cc(C(=O)Sc3ccc(OCCCCCCOC(=O)C(=C)C)cc3)ccc1-2.

What is the InChIKey of 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is YZLCIRCYWVQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O7S/c1-6-30-34(43-22-23-44-35(39)7-2)19-18-32-31-17-12-27(24-33(31)26(5)36(30)32)38(41)46-29-15-13-28(14-16-29)42-20-10-8-9-11-21-45-37(40)25(3)4/h7,12-19,24,26H,2-3,6,8-11,20-23H2,1,4-5H3.

What are the key properties of 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 642.81 g/mol, XLogP of 8.48, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).